GENERAL INFO

Title: 000287357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18
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: -391.270186417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.1940 0.0034 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5752 -67.3685 -60.9694 -0.0091 -0.8277 0.1250

JOB |

Energies

Energy Value Units
SCF Done: -391.270188915 Eh
Zero-point correction 0.250600 Eh
Thermal correction to Energy 0.263826 Eh
Thermal correction to Enthalpy 0.264770 Eh
Thermal correction to Gibbs Free Energy 0.209327 Eh
Sum of electronic and zero-point Energies -391.019589 Eh
Sum of electronic and thermal Energies -391.006363 Eh
Sum of electronic and thermal Enthalpies -391.005419 Eh
Sum of electronic and thermal Free Energies -391.060862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.1940 0.0005 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5829 -67.3876 -60.9592 -0.0089 0.8344 -0.0317

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