GENERAL INFO

Title: 000137926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.290947326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0667 -0.1975 -0.0385 0.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7139 -63.3131 -65.0273 -0.2085 -0.0576 0.4401

JOB |

Energies

Energy Value Units
SCF Done: -391.290931513 Eh
Zero-point correction 0.254015 Eh
Thermal correction to Energy 0.265179 Eh
Thermal correction to Enthalpy 0.266123 Eh
Thermal correction to Gibbs Free Energy 0.218250 Eh
Sum of electronic and zero-point Energies -391.036916 Eh
Sum of electronic and thermal Energies -391.025753 Eh
Sum of electronic and thermal Enthalpies -391.024809 Eh
Sum of electronic and thermal Free Energies -391.072682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 -0.1990 -0.0225 0.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7125 -63.2563 -65.0872 -0.2115 -0.0341 0.2942

Report data Creative Commons License
This HTML file Creative Commons License