GENERAL INFO

Title: 000080155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.360548363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5970 0.0050 0.2376 4.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
39.0994 -56.0940 -67.7048 -0.0620 0.4699 -0.3181

JOB |

Energies

Energy Value Units
SCF Done: -539.360567176 Eh
Zero-point correction 0.298253 Eh
Thermal correction to Energy 0.312373 Eh
Thermal correction to Enthalpy 0.313317 Eh
Thermal correction to Gibbs Free Energy 0.255552 Eh
Sum of electronic and zero-point Energies -539.062314 Eh
Sum of electronic and thermal Energies -539.048194 Eh
Sum of electronic and thermal Enthalpies -539.047250 Eh
Sum of electronic and thermal Free Energies -539.105015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5346 -0.0028 0.0666 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
37.4971 -56.0856 -67.6459 0.0048 2.7996 -0.0474

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