GENERAL INFO

Title: 000097016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -461.384960622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4920 -1.1247 0.0321 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3976 -65.8059 -68.0258 -5.9704 -5.1872 -0.3230

JOB |

Energies

Energy Value Units
SCF Done: -461.384962562 Eh
Zero-point correction 0.236336 Eh
Thermal correction to Energy 0.248704 Eh
Thermal correction to Enthalpy 0.249648 Eh
Thermal correction to Gibbs Free Energy 0.195110 Eh
Sum of electronic and zero-point Energies -461.148627 Eh
Sum of electronic and thermal Energies -461.136258 Eh
Sum of electronic and thermal Enthalpies -461.135314 Eh
Sum of electronic and thermal Free Energies -461.189853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4989 1.0969 -0.0098 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6985 -65.7585 -68.1628 -6.0544 5.5107 0.4182

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