GENERAL INFO

Title: 000060029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -653.104799554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9823 -1.8641 -1.2063 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7318 -81.6571 -91.0241 -11.2693 3.7311 -0.7500

JOB |

Energies

Energy Value Units
SCF Done: -653.104664822 Eh
Zero-point correction 0.301018 Eh
Thermal correction to Energy 0.317064 Eh
Thermal correction to Enthalpy 0.318008 Eh
Thermal correction to Gibbs Free Energy 0.257900 Eh
Sum of electronic and zero-point Energies -652.803647 Eh
Sum of electronic and thermal Energies -652.787601 Eh
Sum of electronic and thermal Enthalpies -652.786656 Eh
Sum of electronic and thermal Free Energies -652.846765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3328 1.6358 -0.2066 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4653 -79.7476 -93.0833 -10.4902 -3.5162 -1.5555

Report data Creative Commons License
This HTML file Creative Commons License