GENERAL INFO

Title: 000169919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.843516699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 -1.4060 -1.0837 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3531 -75.4615 -76.2577 1.0039 0.1216 1.2371

JOB |

Energies

Energy Value Units
SCF Done: -501.843545029 Eh
Zero-point correction 0.285733 Eh
Thermal correction to Energy 0.299565 Eh
Thermal correction to Enthalpy 0.300509 Eh
Thermal correction to Gibbs Free Energy 0.245707 Eh
Sum of electronic and zero-point Energies -501.557812 Eh
Sum of electronic and thermal Energies -501.543980 Eh
Sum of electronic and thermal Enthalpies -501.543036 Eh
Sum of electronic and thermal Free Energies -501.597838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3313 1.5739 0.8041 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3522 -75.1119 -76.6089 -0.9947 0.0196 1.0704

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