GENERAL INFO

Title: 000007072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -875.740336246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9264 -0.0004 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1772 -100.1749 -116.6287 0.0144 -3.9060 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -875.740339068 Eh
Zero-point correction 0.237482 Eh
Thermal correction to Energy 0.254539 Eh
Thermal correction to Enthalpy 0.255483 Eh
Thermal correction to Gibbs Free Energy 0.191572 Eh
Sum of electronic and zero-point Energies -875.502857 Eh
Sum of electronic and thermal Energies -875.485800 Eh
Sum of electronic and thermal Enthalpies -875.484856 Eh
Sum of electronic and thermal Free Energies -875.548767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9264 -0.0004 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3453 -100.3401 -116.4604 0.0130 2.2810 0.0000

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