GENERAL INFO

Title: 000002899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2256
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: -330.021676509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 -0.9733 -0.6691 1.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5264 -51.2316 -50.0527 4.0907 2.5943 -0.5872

JOB |

Energies

Energy Value Units
SCF Done: -330.021688558 Eh
Zero-point correction 0.211626 Eh
Thermal correction to Energy 0.220203 Eh
Thermal correction to Enthalpy 0.221147 Eh
Thermal correction to Gibbs Free Energy 0.179141 Eh
Sum of electronic and zero-point Energies -329.810062 Eh
Sum of electronic and thermal Energies -329.801486 Eh
Sum of electronic and thermal Enthalpies -329.800542 Eh
Sum of electronic and thermal Free Energies -329.842548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 -0.9681 0.6919 1.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3861 -51.3070 -50.1719 -4.0736 2.7182 0.7111

Report data Creative Commons License
This HTML file Creative Commons License