GENERAL INFO

Title: 000142070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72884
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: -311.511936205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5341 0.0000 0.0000 0.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7646 -47.8416 -51.1374 0.0001 -0.0001 -0.3413

JOB |

Energies

Energy Value Units
SCF Done: -311.511936623 Eh
Zero-point correction 0.177164 Eh
Thermal correction to Energy 0.184059 Eh
Thermal correction to Enthalpy 0.185004 Eh
Thermal correction to Gibbs Free Energy 0.146583 Eh
Sum of electronic and zero-point Energies -311.334773 Eh
Sum of electronic and thermal Energies -311.327877 Eh
Sum of electronic and thermal Enthalpies -311.326933 Eh
Sum of electronic and thermal Free Energies -311.365354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5341 0.0000 0.0000 0.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7123 -47.8361 -51.1427 0.0000 0.0000 -0.3142

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