GENERAL INFO

Title: 000258213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.768617986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8998 0.1824 1.1693 1.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9992 -78.5499 -87.1419 2.4247 -3.9755 -0.8424

JOB |

Energies

Energy Value Units
SCF Done: -576.768635764 Eh
Zero-point correction 0.278751 Eh
Thermal correction to Energy 0.292012 Eh
Thermal correction to Enthalpy 0.292956 Eh
Thermal correction to Gibbs Free Energy 0.238734 Eh
Sum of electronic and zero-point Energies -576.489885 Eh
Sum of electronic and thermal Energies -576.476624 Eh
Sum of electronic and thermal Enthalpies -576.475680 Eh
Sum of electronic and thermal Free Energies -576.529902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 0.1678 1.1696 1.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1843 -78.6168 -87.2792 2.7982 -3.6978 -0.5388

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