GENERAL INFO

Title: 000104660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.772143703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -0.6590 -0.0554 0.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6822 -59.2277 -61.7826 -3.3853 1.1757 0.5382

JOB |

Energies

Energy Value Units
SCF Done: -388.772142246 Eh
Zero-point correction 0.204260 Eh
Thermal correction to Energy 0.217017 Eh
Thermal correction to Enthalpy 0.217961 Eh
Thermal correction to Gibbs Free Energy 0.161999 Eh
Sum of electronic and zero-point Energies -388.567882 Eh
Sum of electronic and thermal Energies -388.555125 Eh
Sum of electronic and thermal Enthalpies -388.554181 Eh
Sum of electronic and thermal Free Energies -388.610143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 -0.6575 -0.0786 0.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7505 -59.2320 -61.7233 -3.5086 1.1328 0.5680

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