GENERAL INFO

Title: 000137878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70658
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: -391.292967053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.2500 -0.0317 0.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0870 -62.5254 -64.9337 0.1953 1.0252 -0.5459

JOB |

Energies

Energy Value Units
SCF Done: -391.292952645 Eh
Zero-point correction 0.254711 Eh
Thermal correction to Energy 0.266097 Eh
Thermal correction to Enthalpy 0.267042 Eh
Thermal correction to Gibbs Free Energy 0.216671 Eh
Sum of electronic and zero-point Energies -391.038242 Eh
Sum of electronic and thermal Energies -391.026855 Eh
Sum of electronic and thermal Enthalpies -391.025911 Eh
Sum of electronic and thermal Free Energies -391.076282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.2522 0.0088 0.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1020 -62.7550 -64.6960 0.3721 -0.9972 0.8863

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