GENERAL INFO

Title: 6_syn_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480570
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: -656.956635304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5697 1.4502 -2.4749 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7788 -85.2998 -94.6832 4.6464 0.7940 -0.3494

JOB |

Energies

Energy Value Units
SCF Done: -656.956635304 Eh
Zero-point correction 0.290259 Eh
Thermal correction to Energy 0.306533 Eh
Thermal correction to Enthalpy 0.307477 Eh
Thermal correction to Gibbs Free Energy 0.245836 Eh
Sum of electronic and zero-point Energies -656.666376 Eh
Sum of electronic and thermal Energies -656.650103 Eh
Sum of electronic and thermal Enthalpies -656.649159 Eh
Sum of electronic and thermal Free Energies -656.710799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5697 1.4502 -2.4749 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7788 -85.2998 -94.6832 4.6464 0.7940 -0.3494

JOB |

Energies

Energy Value Units
SCF Done: -657.664577476 Eh

Energy Value Units
HF -657.6645775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 1.5043 -2.6576 3.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7492 -85.3848 -95.6241 5.1019 0.7215 -0.2889

JOB |

Energies

Energy Value Units
SCF Done: -657.782878316 Eh

Energy Value Units
HF -657.7828783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 1.1804 -2.5726 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2857 -87.1544 -95.7771 4.6571 0.8929 -0.9228

JOB |

Energies

Energy Value Units
SCF Done: -657.378112884 Eh

Energy Value Units
HF -657.3781129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4908 1.3250 -2.6042 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2603 -86.8386 -96.0547 4.8901 0.7534 -0.5371

JOB |

Energies

Energy Value Units
SCF Done: -657.119780905 Eh

Energy Value Units
HF -657.1197809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5466 1.4607 -2.6655 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6409 -85.6209 -95.5832 4.9347 0.6435 -0.4336

Report data Creative Commons License
This HTML file Creative Commons License