GENERAL INFO

Title: 000137584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.056729988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6848 -0.1685 -0.3536 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5941 -54.6562 -58.3231 -0.6165 -0.2121 -0.5494

JOB |

Energies

Energy Value Units
SCF Done: -368.056730747 Eh
Zero-point correction 0.214022 Eh
Thermal correction to Energy 0.224405 Eh
Thermal correction to Enthalpy 0.225349 Eh
Thermal correction to Gibbs Free Energy 0.178018 Eh
Sum of electronic and zero-point Energies -367.842709 Eh
Sum of electronic and thermal Energies -367.832326 Eh
Sum of electronic and thermal Enthalpies -367.831382 Eh
Sum of electronic and thermal Free Energies -367.878713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6812 0.1664 0.3709 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5507 -54.6376 -58.3539 0.6745 0.1779 -0.3919

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