GENERAL INFO

Title: 000081968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.444567222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8619 -3.4860 -0.0698 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0730 -73.9405 -82.4078 14.0369 -0.0565 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -573.444577127 Eh
Zero-point correction 0.223717 Eh
Thermal correction to Energy 0.237449 Eh
Thermal correction to Enthalpy 0.238393 Eh
Thermal correction to Gibbs Free Energy 0.182543 Eh
Sum of electronic and zero-point Energies -573.220860 Eh
Sum of electronic and thermal Energies -573.207128 Eh
Sum of electronic and thermal Enthalpies -573.206184 Eh
Sum of electronic and thermal Free Energies -573.262034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8094 -3.5290 0.0144 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8400 -74.2962 -82.4070 -13.8985 -0.0994 -0.0179

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