GENERAL INFO

Title: 000182002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105807
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: -392.502263098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0899 0.0000 0.0000 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3916 -65.8849 -66.1363 0.0001 0.0000 0.0598

JOB |

Energies

Energy Value Units
SCF Done: -392.502271741 Eh
Zero-point correction 0.277007 Eh
Thermal correction to Energy 0.288252 Eh
Thermal correction to Enthalpy 0.289197 Eh
Thermal correction to Gibbs Free Energy 0.242414 Eh
Sum of electronic and zero-point Energies -392.225264 Eh
Sum of electronic and thermal Energies -392.214019 Eh
Sum of electronic and thermal Enthalpies -392.213075 Eh
Sum of electronic and thermal Free Energies -392.259858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0898 0.0000 0.0000 0.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3858 -65.8822 -66.1384 0.0000 0.0000 -0.0545

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