GENERAL INFO

Title: 000140470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72686
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: -311.526101822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4013 0.0000 0.4547 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8548 -51.4616 -48.2683 -0.0005 0.4268 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -311.526088998 Eh
Zero-point correction 0.176802 Eh
Thermal correction to Energy 0.183723 Eh
Thermal correction to Enthalpy 0.184667 Eh
Thermal correction to Gibbs Free Energy 0.146108 Eh
Sum of electronic and zero-point Energies -311.349287 Eh
Sum of electronic and thermal Energies -311.342366 Eh
Sum of electronic and thermal Enthalpies -311.341422 Eh
Sum of electronic and thermal Free Energies -311.379981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.0000 -0.4712 0.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8438 -51.4617 -48.3447 0.0000 -0.4822 -0.0001

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