GENERAL INFO

Title: 000138270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72268
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: -392.481282075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 -0.1790 -0.0288 0.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3224 -65.1499 -66.4598 0.9283 -0.4508 1.1131

JOB |

Energies

Energy Value Units
SCF Done: -392.481309584 Eh
Zero-point correction 0.274008 Eh
Thermal correction to Energy 0.287650 Eh
Thermal correction to Enthalpy 0.288594 Eh
Thermal correction to Gibbs Free Energy 0.232664 Eh
Sum of electronic and zero-point Energies -392.207302 Eh
Sum of electronic and thermal Energies -392.193660 Eh
Sum of electronic and thermal Enthalpies -392.192715 Eh
Sum of electronic and thermal Free Energies -392.248646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 -0.0972 -0.0559 0.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9873 -63.7228 -66.2480 -0.1201 1.2095 -0.1302

Report data Creative Commons License
This HTML file Creative Commons License