GENERAL INFO

Title: 000140589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.483348544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.0840 0.0218 0.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2961 -63.9360 -66.4721 0.9047 -1.2005 0.6926

JOB |

Energies

Energy Value Units
SCF Done: -392.483342973 Eh
Zero-point correction 0.273129 Eh
Thermal correction to Energy 0.287158 Eh
Thermal correction to Enthalpy 0.288102 Eh
Thermal correction to Gibbs Free Energy 0.231825 Eh
Sum of electronic and zero-point Energies -392.210214 Eh
Sum of electronic and thermal Energies -392.196185 Eh
Sum of electronic and thermal Enthalpies -392.195241 Eh
Sum of electronic and thermal Free Energies -392.251518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -0.0840 0.0212 0.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2790 -63.9651 -66.4594 0.9308 -1.1884 0.7223

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