GENERAL INFO

Title: 000130502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.681085662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2326 1.0021 -0.4484 4.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5167 -102.6882 -114.7505 9.5526 -3.6842 9.9585

JOB |

Energies

Energy Value Units
SCF Done: -837.681068989 Eh
Zero-point correction 0.236364 Eh
Thermal correction to Energy 0.251567 Eh
Thermal correction to Enthalpy 0.252511 Eh
Thermal correction to Gibbs Free Energy 0.191166 Eh
Sum of electronic and zero-point Energies -837.444705 Eh
Sum of electronic and thermal Energies -837.429502 Eh
Sum of electronic and thermal Enthalpies -837.428558 Eh
Sum of electronic and thermal Free Energies -837.489903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2319 -1.0684 -0.2671 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5023 -108.3616 -109.0251 9.8481 1.2065 -11.8568

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