GENERAL INFO

Title: 000122940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -499.470586229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 -0.7137 -0.1440 0.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0343 -69.0204 -75.7755 -4.5691 0.9039 3.6949

JOB |

Energies

Energy Value Units
SCF Done: -499.470575279 Eh
Zero-point correction 0.240633 Eh
Thermal correction to Energy 0.253625 Eh
Thermal correction to Enthalpy 0.254569 Eh
Thermal correction to Gibbs Free Energy 0.199569 Eh
Sum of electronic and zero-point Energies -499.229942 Eh
Sum of electronic and thermal Energies -499.216950 Eh
Sum of electronic and thermal Enthalpies -499.216006 Eh
Sum of electronic and thermal Free Energies -499.271006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 0.7138 -0.1821 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3652 -69.3725 -75.3279 -4.3716 -0.7304 -4.0157

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