GENERAL INFO

Title: 000079044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.064501145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1080 0.3531 -0.1168 0.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6638 -61.3280 -62.9292 -0.5176 1.2871 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -390.064509750 Eh
Zero-point correction 0.230596 Eh
Thermal correction to Energy 0.241337 Eh
Thermal correction to Enthalpy 0.242281 Eh
Thermal correction to Gibbs Free Energy 0.195464 Eh
Sum of electronic and zero-point Energies -389.833914 Eh
Sum of electronic and thermal Energies -389.823173 Eh
Sum of electronic and thermal Enthalpies -389.822229 Eh
Sum of electronic and thermal Free Energies -389.869045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1124 0.3408 0.1457 0.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6754 -61.3253 -62.9321 0.4062 1.3407 -0.0513

Report data Creative Commons License
This HTML file Creative Commons License