GENERAL INFO

Title: 000068843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43105
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: -330.030494347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0891 0.5547 1.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7825 -54.8632 -50.1098 -0.0002 0.0001 1.6554

JOB |

Energies

Energy Value Units
SCF Done: -330.030484922 Eh
Zero-point correction 0.210264 Eh
Thermal correction to Energy 0.218979 Eh
Thermal correction to Enthalpy 0.219923 Eh
Thermal correction to Gibbs Free Energy 0.177805 Eh
Sum of electronic and zero-point Energies -329.820221 Eh
Sum of electronic and thermal Energies -329.811506 Eh
Sum of electronic and thermal Enthalpies -329.810562 Eh
Sum of electronic and thermal Free Energies -329.852680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0760 0.5797 1.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7823 -54.7740 -50.2088 0.0000 0.0000 -1.7792

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