GENERAL INFO

Title: 000063366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43760
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: -837.688944231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8938 1.4009 -0.9688 3.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5693 -116.5599 -100.3082 4.7071 -5.4580 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -837.688934690 Eh
Zero-point correction 0.235106 Eh
Thermal correction to Energy 0.250645 Eh
Thermal correction to Enthalpy 0.251589 Eh
Thermal correction to Gibbs Free Energy 0.191804 Eh
Sum of electronic and zero-point Energies -837.453828 Eh
Sum of electronic and thermal Energies -837.438290 Eh
Sum of electronic and thermal Enthalpies -837.437346 Eh
Sum of electronic and thermal Free Energies -837.497130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9148 1.5380 0.6427 3.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7116 -116.0825 -101.0586 -5.1704 -4.2766 3.2350

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