GENERAL INFO

Title: 000209729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -648.653720934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3458 2.7052 0.1206 6.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9792 -72.1034 -85.2104 12.3784 -2.9944 -2.4450

JOB |

Energies

Energy Value Units
SCF Done: -648.653716156 Eh
Zero-point correction 0.224340 Eh
Thermal correction to Energy 0.237491 Eh
Thermal correction to Enthalpy 0.238435 Eh
Thermal correction to Gibbs Free Energy 0.182882 Eh
Sum of electronic and zero-point Energies -648.429377 Eh
Sum of electronic and thermal Energies -648.416225 Eh
Sum of electronic and thermal Enthalpies -648.415281 Eh
Sum of electronic and thermal Free Energies -648.470834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3516 -2.5420 -0.6825 6.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3706 -71.3495 -85.6416 -13.3329 1.2762 0.1688

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