GENERAL INFO

Title: 000207799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123334
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: -576.772221622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5757 -1.4081 0.6460 3.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4320 -83.1410 -84.6563 -3.4897 1.7042 2.8446

JOB |

Energies

Energy Value Units
SCF Done: -576.772258133 Eh
Zero-point correction 0.277967 Eh
Thermal correction to Energy 0.291670 Eh
Thermal correction to Enthalpy 0.292614 Eh
Thermal correction to Gibbs Free Energy 0.236536 Eh
Sum of electronic and zero-point Energies -576.494291 Eh
Sum of electronic and thermal Energies -576.480588 Eh
Sum of electronic and thermal Enthalpies -576.479644 Eh
Sum of electronic and thermal Free Energies -576.535722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 1.4219 -0.2098 3.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1698 -84.3457 -83.6297 3.4593 -0.7762 3.1990

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