GENERAL INFO

Title: 000207770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123342
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: -576.772239438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5901 -1.3702 0.6571 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3701 -83.0720 -84.7989 3.4519 -1.7627 2.8578

JOB |

Energies

Energy Value Units
SCF Done: -576.772258591 Eh
Zero-point correction 0.277973 Eh
Thermal correction to Energy 0.291672 Eh
Thermal correction to Enthalpy 0.292616 Eh
Thermal correction to Gibbs Free Energy 0.236557 Eh
Sum of electronic and zero-point Energies -576.494286 Eh
Sum of electronic and thermal Energies -576.480587 Eh
Sum of electronic and thermal Enthalpies -576.479643 Eh
Sum of electronic and thermal Free Energies -576.535702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6385 1.4191 -0.2137 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1768 -84.3542 -83.6276 -3.4646 0.7784 3.2105

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