GENERAL INFO

Title: 000021400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.950649790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8454 -3.3877 0.8668 4.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5540 -87.2414 -94.7019 15.3700 -3.6844 -2.2399

JOB |

Energies

Energy Value Units
SCF Done: -651.950657159 Eh
Zero-point correction 0.279835 Eh
Thermal correction to Energy 0.296092 Eh
Thermal correction to Enthalpy 0.297036 Eh
Thermal correction to Gibbs Free Energy 0.235192 Eh
Sum of electronic and zero-point Energies -651.670822 Eh
Sum of electronic and thermal Energies -651.654565 Eh
Sum of electronic and thermal Enthalpies -651.653621 Eh
Sum of electronic and thermal Free Energies -651.715466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7961 -3.4201 -0.8993 4.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4904 -87.6125 -94.7120 -15.4005 -3.7869 2.1680

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