GENERAL INFO

Title: 000089642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57923
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: -576.773266202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 0.7930 0.2277 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7472 -79.4814 -87.2025 -3.4213 -1.6221 0.7072

JOB |

Energies

Energy Value Units
SCF Done: -576.773254573 Eh
Zero-point correction 0.278677 Eh
Thermal correction to Energy 0.291729 Eh
Thermal correction to Enthalpy 0.292673 Eh
Thermal correction to Gibbs Free Energy 0.239032 Eh
Sum of electronic and zero-point Energies -576.494578 Eh
Sum of electronic and thermal Energies -576.481526 Eh
Sum of electronic and thermal Enthalpies -576.480581 Eh
Sum of electronic and thermal Free Energies -576.534222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1050 0.7559 0.2521 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3665 -79.6335 -87.1503 -3.3474 -1.6915 0.8612

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