GENERAL INFO

Title: 000051852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 2
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: -1107.67709653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8537 0.7726 0.1385 1.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7551 -130.3993 -151.8711 6.6125 -6.6379 -5.9604

JOB |

Energies

Energy Value Units
SCF Done: -1107.67710277 Eh
Zero-point correction 0.343096 Eh
Thermal correction to Energy 0.364966 Eh
Thermal correction to Enthalpy 0.365910 Eh
Thermal correction to Gibbs Free Energy 0.289174 Eh
Sum of electronic and zero-point Energies -1107.334007 Eh
Sum of electronic and thermal Energies -1107.312137 Eh
Sum of electronic and thermal Enthalpies -1107.311193 Eh
Sum of electronic and thermal Free Energies -1107.387929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7374 -0.8300 0.3374 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1281 -131.3282 -152.7590 11.0349 5.1712 1.0544

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