GENERAL INFO

Title: 000141117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73606
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: -390.047188523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1813 -59.5615 -63.1166 0.0000 -0.1599 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.047187885 Eh
Zero-point correction 0.232991 Eh
Thermal correction to Energy 0.242358 Eh
Thermal correction to Enthalpy 0.243302 Eh
Thermal correction to Gibbs Free Energy 0.199287 Eh
Sum of electronic and zero-point Energies -389.814197 Eh
Sum of electronic and thermal Energies -389.804830 Eh
Sum of electronic and thermal Enthalpies -389.803886 Eh
Sum of electronic and thermal Free Energies -389.847901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1806 -59.5616 -63.1172 0.0000 0.1656 0.0000

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