GENERAL INFO

Title: 000231587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.544836483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -5.2981 0.0006 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3364 -127.5955 -93.5330 -0.3190 -0.0443 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -762.544837275 Eh
Zero-point correction 0.233054 Eh
Thermal correction to Energy 0.245796 Eh
Thermal correction to Enthalpy 0.246740 Eh
Thermal correction to Gibbs Free Energy 0.193007 Eh
Sum of electronic and zero-point Energies -762.311783 Eh
Sum of electronic and thermal Energies -762.299041 Eh
Sum of electronic and thermal Enthalpies -762.298097 Eh
Sum of electronic and thermal Free Energies -762.351831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2983 0.0000 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3340 -127.3559 -93.5327 0.0001 -0.0577 0.0004

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