GENERAL INFO

Title: 000009375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6105
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: -651.919812127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6414 1.9901 -0.4430 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0688 -87.4136 -94.7536 5.1522 -0.6348 0.3858

JOB |

Energies

Energy Value Units
SCF Done: -651.919836540 Eh
Zero-point correction 0.279612 Eh
Thermal correction to Energy 0.295510 Eh
Thermal correction to Enthalpy 0.296455 Eh
Thermal correction to Gibbs Free Energy 0.234461 Eh
Sum of electronic and zero-point Energies -651.640225 Eh
Sum of electronic and thermal Energies -651.624326 Eh
Sum of electronic and thermal Enthalpies -651.623382 Eh
Sum of electronic and thermal Free Energies -651.685375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6536 -2.0214 0.1693 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6207 -88.7882 -93.8879 4.5191 -0.5284 -2.1650

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