GENERAL INFO

Title: 000076106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47521
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: -649.545320240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0417 -1.2274 -0.0990 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4641 -85.8836 -91.2249 0.5510 1.0161 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -649.545296074 Eh
Zero-point correction 0.239458 Eh
Thermal correction to Energy 0.251624 Eh
Thermal correction to Enthalpy 0.252569 Eh
Thermal correction to Gibbs Free Energy 0.200400 Eh
Sum of electronic and zero-point Energies -649.305838 Eh
Sum of electronic and thermal Energies -649.293672 Eh
Sum of electronic and thermal Enthalpies -649.292727 Eh
Sum of electronic and thermal Free Energies -649.344896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0482 1.2139 -0.0702 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4078 -85.9349 -91.1126 -0.9095 -1.7936 -0.2684

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