GENERAL INFO

Title: 000006092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.592733136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6893 -1.0721 0.5061 1.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4436 -72.7598 -87.9825 -9.8846 2.5412 -3.1148

JOB |

Energies

Energy Value Units
SCF Done: -575.592737671 Eh
Zero-point correction 0.255341 Eh
Thermal correction to Energy 0.268874 Eh
Thermal correction to Enthalpy 0.269818 Eh
Thermal correction to Gibbs Free Energy 0.213659 Eh
Sum of electronic and zero-point Energies -575.337397 Eh
Sum of electronic and thermal Energies -575.323864 Eh
Sum of electronic and thermal Enthalpies -575.322919 Eh
Sum of electronic and thermal Free Energies -575.379078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7379 0.9972 -0.5840 1.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1872 -74.2232 -87.4667 10.0960 -3.5586 -4.0321

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