GENERAL INFO

Title: 000058205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35491
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: -575.597644282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 0.0025 -0.1135 0.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6346 -88.7897 -82.9176 -4.3943 -0.7882 1.4903

JOB |

Energies

Energy Value Units
SCF Done: -575.597653471 Eh
Zero-point correction 0.255282 Eh
Thermal correction to Energy 0.267881 Eh
Thermal correction to Enthalpy 0.268825 Eh
Thermal correction to Gibbs Free Energy 0.216638 Eh
Sum of electronic and zero-point Energies -575.342371 Eh
Sum of electronic and thermal Energies -575.329772 Eh
Sum of electronic and thermal Enthalpies -575.328828 Eh
Sum of electronic and thermal Free Energies -575.381015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -0.0006 0.1132 0.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7216 -88.6170 -83.0034 4.5381 -0.7230 -1.7094

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