GENERAL INFO

Title: 000143547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
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: -311.557918640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 -0.0878 -0.0014 1.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9122 -45.1609 -54.7714 -0.2819 0.0071 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -311.557918625 Eh
Zero-point correction 0.171871 Eh
Thermal correction to Energy 0.181636 Eh
Thermal correction to Enthalpy 0.182580 Eh
Thermal correction to Gibbs Free Energy 0.137387 Eh
Sum of electronic and zero-point Energies -311.386048 Eh
Sum of electronic and thermal Energies -311.376283 Eh
Sum of electronic and thermal Enthalpies -311.375339 Eh
Sum of electronic and thermal Free Energies -311.420531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 0.0897 0.0016 1.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0983 -45.1686 -54.7714 0.3361 -0.0074 -0.0030

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