GENERAL INFO

Title: 000261894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.790756181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 -3.6678 -0.0947 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4928 -80.3178 -87.2984 -3.0619 -0.3454 0.1803

JOB |

Energies

Energy Value Units
SCF Done: -576.790740459 Eh
Zero-point correction 0.275195 Eh
Thermal correction to Energy 0.290480 Eh
Thermal correction to Enthalpy 0.291424 Eh
Thermal correction to Gibbs Free Energy 0.232057 Eh
Sum of electronic and zero-point Energies -576.515546 Eh
Sum of electronic and thermal Energies -576.500261 Eh
Sum of electronic and thermal Enthalpies -576.499317 Eh
Sum of electronic and thermal Free Energies -576.558684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 3.6662 0.1837 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3684 -80.4180 -87.2771 3.0859 0.6265 0.2946

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