GENERAL INFO

Title: /61 61_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475293
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H48BN2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1607.68222536 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6190 2.4288 4.3972 5.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9699 -235.2023 -244.5192 -12.8912 -8.6004 -11.1185

JOB |

Energies

Energy Value Units
SCF Done: -1607.68222536 Eh
Zero-point correction 0.759752 Eh
Thermal correction to Energy 0.802143 Eh
Thermal correction to Enthalpy 0.803087 Eh
Thermal correction to Gibbs Free Energy 0.683653 Eh
Sum of electronic and zero-point Energies -1606.922473 Eh
Sum of electronic and thermal Energies -1606.880082 Eh
Sum of electronic and thermal Enthalpies -1606.879138 Eh
Sum of electronic and thermal Free Energies -1606.998573 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6190 2.4288 4.3972 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9699 -235.2023 -244.5192 -12.8912 -8.6005 -11.1185

JOB |

Energies

Energy Value Units
SCF Done: -1609.39981892 Eh

Energy Value Units
HF -1609.3998189 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7333 2.4332 4.4450 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3925 -237.0724 -246.6798 -13.5875 -9.5281 -11.3244

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