GENERAL INFO

Title: 000062272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44449
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: -875.728006151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 -4.4108 0.6154 4.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0298 -121.3253 -109.4832 -1.0944 14.7462 -2.4512

JOB |

Energies

Energy Value Units
SCF Done: -875.728019172 Eh
Zero-point correction 0.238174 Eh
Thermal correction to Energy 0.253951 Eh
Thermal correction to Enthalpy 0.254895 Eh
Thermal correction to Gibbs Free Energy 0.193026 Eh
Sum of electronic and zero-point Energies -875.489845 Eh
Sum of electronic and thermal Energies -875.474068 Eh
Sum of electronic and thermal Enthalpies -875.473124 Eh
Sum of electronic and thermal Free Energies -875.534993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7349 -4.4464 -0.6861 4.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1453 -118.4667 -111.2317 -4.2842 12.5465 -5.9605

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