GENERAL INFO

Title: 000152163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 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: -820.465175724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8986 0.2394 0.0001 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0859 -92.3508 -114.5927 0.3967 0.0003 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -820.465175235 Eh
Zero-point correction 0.225957 Eh
Thermal correction to Energy 0.240369 Eh
Thermal correction to Enthalpy 0.241314 Eh
Thermal correction to Gibbs Free Energy 0.185068 Eh
Sum of electronic and zero-point Energies -820.239218 Eh
Sum of electronic and thermal Energies -820.224806 Eh
Sum of electronic and thermal Enthalpies -820.223862 Eh
Sum of electronic and thermal Free Energies -820.280108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8846 -0.3702 0.0001 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1630 -92.3854 -114.5918 0.1307 0.0002 -0.0018

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