GENERAL INFO

Title: 000065204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.28630164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -8.6624 0.8974 8.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9885 -163.1242 -138.1167 3.2978 4.3152 0.3485

JOB |

Energies

Energy Value Units
SCF Done: -1104.28625819 Eh
Zero-point correction 0.290665 Eh
Thermal correction to Energy 0.311070 Eh
Thermal correction to Enthalpy 0.312014 Eh
Thermal correction to Gibbs Free Energy 0.240547 Eh
Sum of electronic and zero-point Energies -1103.995593 Eh
Sum of electronic and thermal Energies -1103.975189 Eh
Sum of electronic and thermal Enthalpies -1103.974244 Eh
Sum of electronic and thermal Free Energies -1104.045711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4395 4.5345 -1.6509 8.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6498 -104.4789 -138.4168 -18.5742 0.8638 3.3581

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