GENERAL INFO

Title: 000101870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82406
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: -311.570200996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3326 0.3583 0.0906 0.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9400 -48.5332 -48.5517 -0.9417 1.3217 0.3223

JOB |

Energies

Energy Value Units
SCF Done: -311.570184945 Eh
Zero-point correction 0.177448 Eh
Thermal correction to Energy 0.184251 Eh
Thermal correction to Enthalpy 0.185195 Eh
Thermal correction to Gibbs Free Energy 0.147057 Eh
Sum of electronic and zero-point Energies -311.392736 Eh
Sum of electronic and thermal Energies -311.385934 Eh
Sum of electronic and thermal Enthalpies -311.384990 Eh
Sum of electronic and thermal Free Energies -311.423128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2992 -0.3904 0.0706 0.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9058 -48.6540 -48.5213 -1.0662 -1.2858 -0.3944

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