GENERAL INFO

Title: 000140599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.483883135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 -0.0557 -0.0821 0.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6377 -63.7233 -66.5720 0.7087 0.6891 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -392.483880246 Eh
Zero-point correction 0.272947 Eh
Thermal correction to Energy 0.286999 Eh
Thermal correction to Enthalpy 0.287944 Eh
Thermal correction to Gibbs Free Energy 0.231746 Eh
Sum of electronic and zero-point Energies -392.210933 Eh
Sum of electronic and thermal Energies -392.196881 Eh
Sum of electronic and thermal Enthalpies -392.195937 Eh
Sum of electronic and thermal Free Energies -392.252134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 -0.0570 -0.0813 0.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6261 -63.7303 -66.5817 0.7264 0.6747 -0.1085

Report data Creative Commons License
This HTML file Creative Commons License