GENERAL INFO

Title: 6_anti_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480571
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H18O
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -656.953605575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5517 -1.4820 -2.7745 4.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5494 -97.4858 -89.9636 9.6709 -1.2778 -8.3523

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Energies

Energy Value Units
SCF Done: -656.953605575 Eh
Zero-point correction 0.290496 Eh
Thermal correction to Energy 0.306799 Eh
Thermal correction to Enthalpy 0.307743 Eh
Thermal correction to Gibbs Free Energy 0.245937 Eh
Sum of electronic and zero-point Energies -656.663109 Eh
Sum of electronic and thermal Energies -656.646807 Eh
Sum of electronic and thermal Enthalpies -656.645863 Eh
Sum of electronic and thermal Free Energies -656.707668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5517 -1.4820 -2.7745 4.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5494 -97.4858 -89.9636 9.6709 -1.2778 -8.3523

JOB |

Energies

Energy Value Units
SCF Done: -657.661910525 Eh

Energy Value Units
HF -657.6619105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7003 -1.6223 -2.9682 4.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6952 -98.5620 -90.6042 10.3110 -1.3316 -8.9341

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Energies

Energy Value Units
SCF Done: -657.779154551 Eh

Energy Value Units
HF -657.7791546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 -1.7366 -2.8629 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1476 -99.4894 -90.7740 9.7428 -0.9772 -8.6652

JOB |

Energies

Energy Value Units
SCF Done: -657.375052299 Eh

Energy Value Units
HF -657.3750523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 -1.6903 -2.9333 4.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7303 -99.4685 -91.1452 10.1111 -1.1981 -8.9214

JOB |

Energies

Energy Value Units
SCF Done: -657.116272398 Eh

Energy Value Units
HF -657.1162724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6468 -1.6357 -2.9699 4.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8477 -98.7244 -90.5095 10.1587 -1.3594 -8.8869

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