GENERAL INFO

Title: 000137111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1
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: -290.755712785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4814 -0.2290 -1.5244 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3293 -46.0042 -45.7048 0.9822 1.5579 -1.0586

JOB |

Energies

Energy Value Units
SCF Done: -290.755693865 Eh
Zero-point correction 0.178399 Eh
Thermal correction to Energy 0.187681 Eh
Thermal correction to Enthalpy 0.188625 Eh
Thermal correction to Gibbs Free Energy 0.143664 Eh
Sum of electronic and zero-point Energies -290.577295 Eh
Sum of electronic and thermal Energies -290.568013 Eh
Sum of electronic and thermal Enthalpies -290.567069 Eh
Sum of electronic and thermal Free Energies -290.612030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 -0.1043 1.5502 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3038 -45.5103 -46.2999 -0.8116 -1.6444 -0.9390

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