GENERAL INFO

Title: 000070542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47006
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: -576.771438830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4697 -0.0936 0.3698 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6629 -80.9301 -87.2927 2.7364 -1.7021 3.7784

JOB |

Energies

Energy Value Units
SCF Done: -576.771476150 Eh
Zero-point correction 0.277667 Eh
Thermal correction to Energy 0.291315 Eh
Thermal correction to Enthalpy 0.292260 Eh
Thermal correction to Gibbs Free Energy 0.237556 Eh
Sum of electronic and zero-point Energies -576.493809 Eh
Sum of electronic and thermal Energies -576.480161 Eh
Sum of electronic and thermal Enthalpies -576.479217 Eh
Sum of electronic and thermal Free Energies -576.533920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4713 -0.0365 -0.3735 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7737 -79.8276 -88.5728 -2.1668 2.0536 2.2526

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