GENERAL INFO

Title: 000033930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.751309431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2098 -3.5124 0.6087 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4067 -78.1060 -93.8726 -10.1273 -2.5839 -0.7674

JOB |

Energies

Energy Value Units
SCF Done: -650.751306740 Eh
Zero-point correction 0.258773 Eh
Thermal correction to Energy 0.272362 Eh
Thermal correction to Enthalpy 0.273306 Eh
Thermal correction to Gibbs Free Energy 0.218372 Eh
Sum of electronic and zero-point Energies -650.492533 Eh
Sum of electronic and thermal Energies -650.478945 Eh
Sum of electronic and thermal Enthalpies -650.478001 Eh
Sum of electronic and thermal Free Energies -650.532934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1530 -3.5650 0.6003 4.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2413 -79.0748 -93.9190 -10.7729 -2.4617 -0.7747

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