GENERAL INFO

Title: 000237779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.727581512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5022 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1493 -111.8190 -117.2074 15.2841 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -875.727586489 Eh
Zero-point correction 0.240631 Eh
Thermal correction to Energy 0.256765 Eh
Thermal correction to Enthalpy 0.257709 Eh
Thermal correction to Gibbs Free Energy 0.196335 Eh
Sum of electronic and zero-point Energies -875.486956 Eh
Sum of electronic and thermal Energies -875.470822 Eh
Sum of electronic and thermal Enthalpies -875.469878 Eh
Sum of electronic and thermal Free Energies -875.531251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5022 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5783 -112.3898 -117.2226 -14.9780 -0.0003 0.0000

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