GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb/Gas Gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8503
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2026.86658287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4960 -1.8830 -2.3779 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4570 -273.8274 -232.7738 24.8464 10.2171 -42.9285

JOB |

Energies

Energy Value Units
SCF Done: -2026.86658287 Eh
Zero-point correction 0.627140 Eh
Thermal correction to Energy 0.665704 Eh
Thermal correction to Enthalpy 0.666648 Eh
Thermal correction to Gibbs Free Energy 0.555893 Eh
Sum of electronic and zero-point Energies -2026.239443 Eh
Sum of electronic and thermal Energies -2026.200879 Eh
Sum of electronic and thermal Enthalpies -2026.199935 Eh
Sum of electronic and thermal Free Energies -2026.310690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4960 -1.8829 -2.3779 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4570 -273.8271 -232.7738 24.8464 10.2171 -42.9284

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