GENERAL INFO

Title: 000007705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4174
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: -388.916896708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5374 0.0032 -0.0373 0.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7745 -56.6958 -65.0398 0.0878 -3.0756 0.2615

JOB |

Energies

Energy Value Units
SCF Done: -388.916926895 Eh
Zero-point correction 0.209992 Eh
Thermal correction to Energy 0.220213 Eh
Thermal correction to Enthalpy 0.221158 Eh
Thermal correction to Gibbs Free Energy 0.173144 Eh
Sum of electronic and zero-point Energies -388.706935 Eh
Sum of electronic and thermal Energies -388.696713 Eh
Sum of electronic and thermal Enthalpies -388.695769 Eh
Sum of electronic and thermal Free Energies -388.743783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5373 -0.0058 0.0386 0.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0098 -56.7378 -64.9788 0.2375 -3.0844 0.6431

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