GENERAL INFO

Title: 000136649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69427
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: -311.587053797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 0.2656 0.0274 0.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6051 -47.9986 -50.3776 0.5678 -1.1521 0.1472

JOB |

Energies

Energy Value Units
SCF Done: -311.587090726 Eh
Zero-point correction 0.178853 Eh
Thermal correction to Energy 0.185335 Eh
Thermal correction to Enthalpy 0.186279 Eh
Thermal correction to Gibbs Free Energy 0.148662 Eh
Sum of electronic and zero-point Energies -311.408238 Eh
Sum of electronic and thermal Energies -311.401756 Eh
Sum of electronic and thermal Enthalpies -311.400811 Eh
Sum of electronic and thermal Free Energies -311.438429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2094 -0.3091 0.0295 0.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4026 -48.2460 -50.3636 0.6616 1.1107 -0.3643

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