GENERAL INFO

Title: 000042798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29667
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: -573.461918967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9957 -0.9884 3.7810 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6851 -73.4668 -78.1054 -1.9281 -10.9117 6.0605

JOB |

Energies

Energy Value Units
SCF Done: -573.461921319 Eh
Zero-point correction 0.223903 Eh
Thermal correction to Energy 0.237257 Eh
Thermal correction to Enthalpy 0.238202 Eh
Thermal correction to Gibbs Free Energy 0.184034 Eh
Sum of electronic and zero-point Energies -573.238019 Eh
Sum of electronic and thermal Energies -573.224664 Eh
Sum of electronic and thermal Enthalpies -573.223720 Eh
Sum of electronic and thermal Free Energies -573.277887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9786 0.8381 3.8261 4.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3146 -73.0734 -78.4402 -2.5302 10.4003 -6.0861

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