GENERAL INFO

Title: 000063398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.574459034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9384 -1.1384 0.1310 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0859 -94.5244 -90.6098 7.3811 4.0405 2.4405

JOB |

Energies

Energy Value Units
SCF Done: -649.574464095 Eh
Zero-point correction 0.237106 Eh
Thermal correction to Energy 0.250673 Eh
Thermal correction to Enthalpy 0.251617 Eh
Thermal correction to Gibbs Free Energy 0.195473 Eh
Sum of electronic and zero-point Energies -649.337359 Eh
Sum of electronic and thermal Energies -649.323791 Eh
Sum of electronic and thermal Enthalpies -649.322847 Eh
Sum of electronic and thermal Free Energies -649.378991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 1.1341 0.2100 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7073 -93.9730 -90.9518 7.6104 -3.6505 -2.8116

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