GENERAL INFO

Title: 000034672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.065760869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1902 -0.6591 -0.1784 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8379 -59.0950 -67.0456 0.8110 0.9689 2.0850

JOB |

Energies

Energy Value Units
SCF Done: -390.065737264 Eh
Zero-point correction 0.227550 Eh
Thermal correction to Energy 0.240179 Eh
Thermal correction to Enthalpy 0.241124 Eh
Thermal correction to Gibbs Free Energy 0.188278 Eh
Sum of electronic and zero-point Energies -389.838187 Eh
Sum of electronic and thermal Energies -389.825558 Eh
Sum of electronic and thermal Enthalpies -389.824614 Eh
Sum of electronic and thermal Free Energies -389.877459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 0.6781 0.0478 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0066 -58.6644 -67.5021 -1.0431 -0.9231 0.5952

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