GENERAL INFO

Title: 000137706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -797.225445429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 0.0008 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6986 -88.2893 -104.3435 -0.0143 0.6695 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.225445315 Eh
Zero-point correction 0.183364 Eh
Thermal correction to Energy 0.196897 Eh
Thermal correction to Enthalpy 0.197841 Eh
Thermal correction to Gibbs Free Energy 0.141467 Eh
Sum of electronic and zero-point Energies -797.042082 Eh
Sum of electronic and thermal Energies -797.028548 Eh
Sum of electronic and thermal Enthalpies -797.027604 Eh
Sum of electronic and thermal Free Energies -797.083979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 0.0008 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7059 -88.2895 -104.3361 -0.0129 -0.0142 0.0001

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