GENERAL INFO

Title: 000037402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25511
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: -576.782969384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4043 -0.5866 -1.6324 3.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9258 -82.2785 -86.2341 -1.3587 -2.7591 0.9540

JOB |

Energies

Energy Value Units
SCF Done: -576.782958689 Eh
Zero-point correction 0.271909 Eh
Thermal correction to Energy 0.287665 Eh
Thermal correction to Enthalpy 0.288609 Eh
Thermal correction to Gibbs Free Energy 0.228033 Eh
Sum of electronic and zero-point Energies -576.511050 Eh
Sum of electronic and thermal Energies -576.495293 Eh
Sum of electronic and thermal Enthalpies -576.494349 Eh
Sum of electronic and thermal Free Energies -576.554926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4388 -0.6925 1.5152 3.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5355 -82.1430 -86.6479 1.3410 -1.9963 -0.3944

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