GENERAL INFO

Title: 000193761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2
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: -577.987609022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0273 -89.1837 -88.3563 0.0006 0.0000 -1.5733

JOB |

Energies

Energy Value Units
SCF Done: -577.987624985 Eh
Zero-point correction 0.296452 Eh
Thermal correction to Energy 0.312642 Eh
Thermal correction to Enthalpy 0.313587 Eh
Thermal correction to Gibbs Free Energy 0.252373 Eh
Sum of electronic and zero-point Energies -577.691173 Eh
Sum of electronic and thermal Energies -577.674983 Eh
Sum of electronic and thermal Enthalpies -577.674038 Eh
Sum of electronic and thermal Free Energies -577.735252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0268 -89.0825 -88.4570 -0.0001 0.0000 1.5964

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