GENERAL INFO

Title: 000263942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O2
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: -767.563429564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6344 -1.6801 3.2910 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4855 -102.6450 -100.3010 4.1449 10.2326 -2.2460

JOB |

Energies

Energy Value Units
SCF Done: -767.563420998 Eh
Zero-point correction 0.340807 Eh
Thermal correction to Energy 0.356703 Eh
Thermal correction to Enthalpy 0.357648 Eh
Thermal correction to Gibbs Free Energy 0.297209 Eh
Sum of electronic and zero-point Energies -767.222614 Eh
Sum of electronic and thermal Energies -767.206718 Eh
Sum of electronic and thermal Enthalpies -767.205773 Eh
Sum of electronic and thermal Free Energies -767.266212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6332 -2.6794 -2.5456 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9748 -101.1005 -101.8773 -0.6821 10.7509 2.5067

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