GENERAL INFO

Title: 000106316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84508
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: -329.972412797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 0.2662 0.7687 0.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4708 -50.4714 -51.8895 0.2709 1.1113 -0.6770

JOB |

Energies

Energy Value Units
SCF Done: -329.972409995 Eh
Zero-point correction 0.207136 Eh
Thermal correction to Energy 0.217057 Eh
Thermal correction to Enthalpy 0.218001 Eh
Thermal correction to Gibbs Free Energy 0.172348 Eh
Sum of electronic and zero-point Energies -329.765274 Eh
Sum of electronic and thermal Energies -329.755353 Eh
Sum of electronic and thermal Enthalpies -329.754409 Eh
Sum of electronic and thermal Free Energies -329.800062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0995 0.2942 0.7618 0.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4201 -50.5504 -51.9292 0.3432 1.1045 -0.7899

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