GENERAL INFO

Title: 000020582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -574.399964582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 1.1357 -0.9080 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9198 -73.5514 -89.4461 -5.5231 1.7047 -2.4234

JOB |

Energies

Energy Value Units
SCF Done: -574.399950460 Eh
Zero-point correction 0.235313 Eh
Thermal correction to Energy 0.246777 Eh
Thermal correction to Enthalpy 0.247721 Eh
Thermal correction to Gibbs Free Energy 0.198699 Eh
Sum of electronic and zero-point Energies -574.164637 Eh
Sum of electronic and thermal Energies -574.153174 Eh
Sum of electronic and thermal Enthalpies -574.152230 Eh
Sum of electronic and thermal Free Energies -574.201251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 1.1321 0.9096 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6900 -73.7515 -89.4663 5.4751 2.0412 2.4121

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