GENERAL INFO

Title: 000141948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72972
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: -368.061588503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2043 -0.8145 0.2782 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3194 -55.0330 -59.9971 -0.1882 -0.5085 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -368.061598641 Eh
Zero-point correction 0.213804 Eh
Thermal correction to Energy 0.223873 Eh
Thermal correction to Enthalpy 0.224818 Eh
Thermal correction to Gibbs Free Energy 0.179521 Eh
Sum of electronic and zero-point Energies -367.847795 Eh
Sum of electronic and thermal Energies -367.837725 Eh
Sum of electronic and thermal Enthalpies -367.836781 Eh
Sum of electronic and thermal Free Energies -367.882078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2029 -0.8378 0.2101 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3038 -55.1838 -59.9092 -0.1809 -0.5405 0.7026

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