GENERAL INFO

Title: 000070906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.465419105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -0.9659 0.0335 0.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5731 -62.1862 -58.8355 -0.1765 -0.1120 -0.6278

JOB |

Energies

Energy Value Units
SCF Done: -370.465471287 Eh
Zero-point correction 0.256992 Eh
Thermal correction to Energy 0.269450 Eh
Thermal correction to Enthalpy 0.270394 Eh
Thermal correction to Gibbs Free Energy 0.219385 Eh
Sum of electronic and zero-point Energies -370.208479 Eh
Sum of electronic and thermal Energies -370.196021 Eh
Sum of electronic and thermal Enthalpies -370.195077 Eh
Sum of electronic and thermal Free Energies -370.246086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 0.9768 -0.0387 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5646 -62.2324 -58.8264 -0.0734 0.0555 -0.5869

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