GENERAL INFO

Title: 000076704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -330.023316305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2632 0.0616 0.9431 0.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3941 -50.5115 -53.2607 -0.6269 -2.2699 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -330.023333378 Eh
Zero-point correction 0.210896 Eh
Thermal correction to Energy 0.219520 Eh
Thermal correction to Enthalpy 0.220465 Eh
Thermal correction to Gibbs Free Energy 0.178014 Eh
Sum of electronic and zero-point Energies -329.812437 Eh
Sum of electronic and thermal Energies -329.803813 Eh
Sum of electronic and thermal Enthalpies -329.802869 Eh
Sum of electronic and thermal Free Energies -329.845320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 0.0641 0.9414 0.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3571 -50.5031 -53.3268 -0.6353 -2.2752 -0.0384

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