GENERAL INFO

Title: 000013976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1028.02928676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9944 -135.4866 -144.2090 -29.9836 -0.0013 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1028.02928684 Eh
Zero-point correction 0.269172 Eh
Thermal correction to Energy 0.286164 Eh
Thermal correction to Enthalpy 0.287108 Eh
Thermal correction to Gibbs Free Energy 0.224736 Eh
Sum of electronic and zero-point Energies -1027.760115 Eh
Sum of electronic and thermal Energies -1027.743123 Eh
Sum of electronic and thermal Enthalpies -1027.742179 Eh
Sum of electronic and thermal Free Energies -1027.804551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0241 -135.4570 -144.2090 29.9977 0.0013 0.0022

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