GENERAL INFO

Title: 000012049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.966291774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -0.9554 -0.5755 1.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8306 -48.4275 -45.5447 1.9491 1.3491 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -291.966248864 Eh
Zero-point correction 0.202461 Eh
Thermal correction to Energy 0.212227 Eh
Thermal correction to Enthalpy 0.213171 Eh
Thermal correction to Gibbs Free Energy 0.168072 Eh
Sum of electronic and zero-point Energies -291.763788 Eh
Sum of electronic and thermal Energies -291.754022 Eh
Sum of electronic and thermal Enthalpies -291.753078 Eh
Sum of electronic and thermal Free Energies -291.798177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8347 -0.8964 0.5801 1.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5577 -48.5131 -45.7417 -1.6032 1.2567 1.1605

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