GENERAL INFO

Title: 000141191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -462.582308691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.3368 1.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8590 -71.8295 -70.2892 0.3851 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -462.582299730 Eh
Zero-point correction 0.264153 Eh
Thermal correction to Energy 0.274058 Eh
Thermal correction to Enthalpy 0.275002 Eh
Thermal correction to Gibbs Free Energy 0.229960 Eh
Sum of electronic and zero-point Energies -462.318147 Eh
Sum of electronic and thermal Energies -462.308242 Eh
Sum of electronic and thermal Enthalpies -462.307297 Eh
Sum of electronic and thermal Free Energies -462.352339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -1.3368 1.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8540 -71.8347 -70.3561 0.3347 0.0000 -0.0003

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