GENERAL INFO

Title: 000005603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.222103632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0623 0.3676 1.1746 1.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3919 -51.0176 -54.9424 1.0739 2.9658 1.1134

JOB |

Energies

Energy Value Units
SCF Done: -331.222099756 Eh
Zero-point correction 0.229748 Eh
Thermal correction to Energy 0.241061 Eh
Thermal correction to Enthalpy 0.242005 Eh
Thermal correction to Gibbs Free Energy 0.192524 Eh
Sum of electronic and zero-point Energies -330.992352 Eh
Sum of electronic and thermal Energies -330.981039 Eh
Sum of electronic and thermal Enthalpies -330.980095 Eh
Sum of electronic and thermal Free Energies -331.029576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 0.4057 1.1616 1.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3590 -50.9541 -55.0685 1.1799 2.9241 0.9653

Report data Creative Commons License
This HTML file Creative Commons License