GENERAL INFO

Title: 000013415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.426114397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 -0.2917 -0.0155 0.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1682 -71.0897 -77.4326 -0.3393 -1.3045 -2.7466

JOB |

Energies

Energy Value Units
SCF Done: -467.426109755 Eh
Zero-point correction 0.264910 Eh
Thermal correction to Energy 0.278322 Eh
Thermal correction to Enthalpy 0.279266 Eh
Thermal correction to Gibbs Free Energy 0.224462 Eh
Sum of electronic and zero-point Energies -467.161200 Eh
Sum of electronic and thermal Energies -467.147788 Eh
Sum of electronic and thermal Enthalpies -467.146843 Eh
Sum of electronic and thermal Free Energies -467.201647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2063 0.2966 -0.0090 0.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2120 -71.2438 -77.2784 -0.4090 1.3907 2.8749

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