GENERAL INFO

Title: 000144817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79774
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: -311.526406930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 -0.1092 -0.1978 0.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8999 -51.9205 -47.6445 -0.1830 -0.2609 3.2705

JOB |

Energies

Energy Value Units
SCF Done: -311.526402608 Eh
Zero-point correction 0.173263 Eh
Thermal correction to Energy 0.182024 Eh
Thermal correction to Enthalpy 0.182969 Eh
Thermal correction to Gibbs Free Energy 0.139251 Eh
Sum of electronic and zero-point Energies -311.353139 Eh
Sum of electronic and thermal Energies -311.344378 Eh
Sum of electronic and thermal Enthalpies -311.343434 Eh
Sum of electronic and thermal Free Energies -311.387152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 0.0025 -0.2269 0.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9039 -53.6899 -45.8701 0.0098 -0.2526 -0.1035

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