GENERAL INFO

Title: 000087196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.435762681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9111 -3.5876 -0.4237 4.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0593 -87.1170 -100.5288 2.6191 1.3918 -0.9625

JOB |

Energies

Energy Value Units
SCF Done: -686.435762685 Eh
Zero-point correction 0.220925 Eh
Thermal correction to Energy 0.234680 Eh
Thermal correction to Enthalpy 0.235625 Eh
Thermal correction to Gibbs Free Energy 0.179484 Eh
Sum of electronic and zero-point Energies -686.214838 Eh
Sum of electronic and thermal Energies -686.201082 Eh
Sum of electronic and thermal Enthalpies -686.200138 Eh
Sum of electronic and thermal Free Energies -686.256279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8789 3.5951 -0.4974 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2713 -87.1012 -100.5766 2.5489 -1.3631 0.7519

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