GENERAL INFO

Title: 000123569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91209
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: -391.231104285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 -0.7344 -0.0802 0.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5941 -61.1732 -64.4718 1.1674 0.3389 1.7169

JOB |

Energies

Energy Value Units
SCF Done: -391.231099714 Eh
Zero-point correction 0.250250 Eh
Thermal correction to Energy 0.263410 Eh
Thermal correction to Enthalpy 0.264354 Eh
Thermal correction to Gibbs Free Energy 0.209908 Eh
Sum of electronic and zero-point Energies -390.980849 Eh
Sum of electronic and thermal Energies -390.967690 Eh
Sum of electronic and thermal Enthalpies -390.966746 Eh
Sum of electronic and thermal Free Energies -391.021191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -0.7384 0.0839 0.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7738 -61.2734 -64.4418 -1.3906 0.3664 -1.7370

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