GENERAL INFO

Title: 000079213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51553
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: -576.764409176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 0.7269 0.2885 0.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6091 -79.7093 -85.4088 -2.3647 -3.5707 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -576.764443435 Eh
Zero-point correction 0.278140 Eh
Thermal correction to Energy 0.291567 Eh
Thermal correction to Enthalpy 0.292511 Eh
Thermal correction to Gibbs Free Energy 0.236419 Eh
Sum of electronic and zero-point Energies -576.486303 Eh
Sum of electronic and thermal Energies -576.472876 Eh
Sum of electronic and thermal Enthalpies -576.471932 Eh
Sum of electronic and thermal Free Energies -576.528025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4935 0.7507 -0.2256 0.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7686 -79.8085 -85.3228 2.5722 -3.3574 0.4860

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