GENERAL INFO

Title: 000225914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134265
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: -762.461045953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6679 2.3200 -0.5638 6.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3675 -106.6771 -106.7189 -7.1086 7.9335 -2.6834

JOB |

Energies

Energy Value Units
SCF Done: -762.461043852 Eh
Zero-point correction 0.229342 Eh
Thermal correction to Energy 0.245060 Eh
Thermal correction to Enthalpy 0.246004 Eh
Thermal correction to Gibbs Free Energy 0.184141 Eh
Sum of electronic and zero-point Energies -762.231702 Eh
Sum of electronic and thermal Energies -762.215984 Eh
Sum of electronic and thermal Enthalpies -762.215040 Eh
Sum of electronic and thermal Free Energies -762.276903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7154 -2.2334 0.4135 6.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7300 -104.5422 -109.4073 -11.0054 -2.2751 1.0815

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