GENERAL INFO

Title: 000070541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -576.770143579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 1.0926 -0.1769 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4417 -80.5290 -87.4533 -1.3715 2.8044 3.0740

JOB |

Energies

Energy Value Units
SCF Done: -576.770180653 Eh
Zero-point correction 0.278095 Eh
Thermal correction to Energy 0.291394 Eh
Thermal correction to Enthalpy 0.292338 Eh
Thermal correction to Gibbs Free Energy 0.239135 Eh
Sum of electronic and zero-point Energies -576.492085 Eh
Sum of electronic and thermal Energies -576.478787 Eh
Sum of electronic and thermal Enthalpies -576.477843 Eh
Sum of electronic and thermal Free Energies -576.531046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2257 -1.0659 0.4129 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6916 -79.6392 -88.4971 0.6375 -2.9574 1.2708

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