GENERAL INFO

Title: 000149029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84355
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: -499.499621766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7695 1.5289 -0.5541 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6831 -63.1988 -78.6854 0.9385 6.2338 -2.4248

JOB |

Energies

Energy Value Units
SCF Done: -499.499629927 Eh
Zero-point correction 0.242173 Eh
Thermal correction to Energy 0.255712 Eh
Thermal correction to Enthalpy 0.256656 Eh
Thermal correction to Gibbs Free Energy 0.202340 Eh
Sum of electronic and zero-point Energies -499.257457 Eh
Sum of electronic and thermal Energies -499.243918 Eh
Sum of electronic and thermal Enthalpies -499.242974 Eh
Sum of electronic and thermal Free Energies -499.297290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7475 1.6057 0.3179 1.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4953 -62.8687 -79.0731 0.2486 6.3245 0.0474

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