GENERAL INFO

Title: 000062593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -836.470836265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1245 3.2821 1.5477 4.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5361 -115.0619 -102.2098 10.3939 -10.7256 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -836.470889712 Eh
Zero-point correction 0.211200 Eh
Thermal correction to Energy 0.226171 Eh
Thermal correction to Enthalpy 0.227115 Eh
Thermal correction to Gibbs Free Energy 0.165420 Eh
Sum of electronic and zero-point Energies -836.259689 Eh
Sum of electronic and thermal Energies -836.244719 Eh
Sum of electronic and thermal Enthalpies -836.243775 Eh
Sum of electronic and thermal Free Energies -836.305470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1044 -3.5107 0.9819 4.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5103 -113.5131 -103.1475 8.7469 12.2187 -3.7604

Report data Creative Commons License
This HTML file Creative Commons License