GENERAL INFO

Title: 000107218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85369
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: -875.742853381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7508 0.0000 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4616 -116.9681 -112.8374 -0.0001 -8.4029 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -875.742867934 Eh
Zero-point correction 0.243098 Eh
Thermal correction to Energy 0.258603 Eh
Thermal correction to Enthalpy 0.259547 Eh
Thermal correction to Gibbs Free Energy 0.198748 Eh
Sum of electronic and zero-point Energies -875.499770 Eh
Sum of electronic and thermal Energies -875.484265 Eh
Sum of electronic and thermal Enthalpies -875.483321 Eh
Sum of electronic and thermal Free Energies -875.544120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7510 0.0000 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9881 -117.2235 -113.3096 0.0000 8.2084 0.0000

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