GENERAL INFO

Title: 000192811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1106.48790164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9578 -4.7754 0.7341 5.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0257 -136.7211 -151.7820 -9.7909 3.0774 -7.6182

JOB |

Energies

Energy Value Units
SCF Done: -1106.48788073 Eh
Zero-point correction 0.321923 Eh
Thermal correction to Energy 0.342855 Eh
Thermal correction to Enthalpy 0.343799 Eh
Thermal correction to Gibbs Free Energy 0.269351 Eh
Sum of electronic and zero-point Energies -1106.165957 Eh
Sum of electronic and thermal Energies -1106.145026 Eh
Sum of electronic and thermal Enthalpies -1106.144082 Eh
Sum of electronic and thermal Free Energies -1106.218529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0408 -4.7771 0.1603 5.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0065 -134.3459 -153.9416 9.6792 1.2589 4.8090

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