GENERAL INFO

Title: 000055005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34490
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: -653.048599901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3842 -1.7573 2.1526 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1483 -84.5726 -93.6320 -5.4756 14.4158 -1.1251

JOB |

Energies

Energy Value Units
SCF Done: -653.048543023 Eh
Zero-point correction 0.299731 Eh
Thermal correction to Energy 0.316512 Eh
Thermal correction to Enthalpy 0.317456 Eh
Thermal correction to Gibbs Free Energy 0.253389 Eh
Sum of electronic and zero-point Energies -652.748812 Eh
Sum of electronic and thermal Energies -652.732031 Eh
Sum of electronic and thermal Enthalpies -652.731087 Eh
Sum of electronic and thermal Free Energies -652.795154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3566 1.9556 2.0200 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7333 -84.6582 -94.3051 -6.9612 -14.0538 -0.0409

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