GENERAL INFO

Title: 000132767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -725.663643632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -1.6420 -0.0157 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9408 -96.1252 -104.9127 10.9116 0.3412 0.1347

JOB |

Energies

Energy Value Units
SCF Done: -725.663643977 Eh
Zero-point correction 0.248711 Eh
Thermal correction to Energy 0.263370 Eh
Thermal correction to Enthalpy 0.264314 Eh
Thermal correction to Gibbs Free Energy 0.206498 Eh
Sum of electronic and zero-point Energies -725.414933 Eh
Sum of electronic and thermal Energies -725.400274 Eh
Sum of electronic and thermal Enthalpies -725.399330 Eh
Sum of electronic and thermal Free Energies -725.457146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4487 -1.5199 0.0028 4.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0646 -95.5487 -104.9152 -11.4900 -0.0108 0.0064

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