GENERAL INFO

Title: 000138484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.880760188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6278 0.0373 0.0009 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8651 -52.0504 -59.3446 -0.2152 -0.0040 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -366.880763433 Eh
Zero-point correction 0.191105 Eh
Thermal correction to Energy 0.200646 Eh
Thermal correction to Enthalpy 0.201590 Eh
Thermal correction to Gibbs Free Energy 0.156681 Eh
Sum of electronic and zero-point Energies -366.689658 Eh
Sum of electronic and thermal Energies -366.680118 Eh
Sum of electronic and thermal Enthalpies -366.679173 Eh
Sum of electronic and thermal Free Energies -366.724083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6274 0.0622 0.0001 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6736 -52.0468 -59.3446 0.1804 -0.0017 -0.0004

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