GENERAL INFO

Title: 000092255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60129
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: -391.266595981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0243 -0.1565 0.0369 1.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6075 -62.0489 -66.8851 1.0121 0.1144 1.6027

JOB |

Energies

Energy Value Units
SCF Done: -391.266560339 Eh
Zero-point correction 0.250599 Eh
Thermal correction to Energy 0.263610 Eh
Thermal correction to Enthalpy 0.264554 Eh
Thermal correction to Gibbs Free Energy 0.209830 Eh
Sum of electronic and zero-point Energies -391.015962 Eh
Sum of electronic and thermal Energies -391.002950 Eh
Sum of electronic and thermal Enthalpies -391.002006 Eh
Sum of electronic and thermal Free Energies -391.056730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 0.1681 0.0634 1.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8120 -61.7412 -67.2487 1.1368 0.0239 -0.8349

Report data Creative Commons License
This HTML file Creative Commons License