GENERAL INFO

Title: 000125707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65839
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: -575.599528857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 -0.3782 -1.1341 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9264 -81.8568 -88.5582 1.6914 -1.0343 -1.4524

JOB |

Energies

Energy Value Units
SCF Done: -575.599532760 Eh
Zero-point correction 0.255519 Eh
Thermal correction to Energy 0.269201 Eh
Thermal correction to Enthalpy 0.270145 Eh
Thermal correction to Gibbs Free Energy 0.215195 Eh
Sum of electronic and zero-point Energies -575.344014 Eh
Sum of electronic and thermal Energies -575.330332 Eh
Sum of electronic and thermal Enthalpies -575.329388 Eh
Sum of electronic and thermal Free Energies -575.384338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 -0.3293 -1.1280 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6039 -81.7740 -88.6245 1.6209 -1.2914 -1.2090

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