GENERAL INFO

Title: 000070544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46993
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: -576.771177704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2164 -0.5881 0.3183 1.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8529 -80.6931 -87.5994 2.0773 -2.2758 3.2511

JOB |

Energies

Energy Value Units
SCF Done: -576.771086294 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.290373 Eh
Thermal correction to Enthalpy 0.291317 Eh
Thermal correction to Gibbs Free Energy 0.238825 Eh
Sum of electronic and zero-point Energies -576.493539 Eh
Sum of electronic and thermal Energies -576.480713 Eh
Sum of electronic and thermal Enthalpies -576.479769 Eh
Sum of electronic and thermal Free Energies -576.532261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2196 0.4981 -0.4382 1.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0267 -79.6392 -88.7481 -1.4043 2.5335 1.4030

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