GENERAL INFO

Title: 000142575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76283
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: -311.515024704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4178 0.2370 -0.1065 1.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4968 -51.1717 -48.9993 -2.3329 -0.3027 1.4874

JOB |

Energies

Energy Value Units
SCF Done: -311.515054515 Eh
Zero-point correction 0.171289 Eh
Thermal correction to Energy 0.181418 Eh
Thermal correction to Enthalpy 0.182362 Eh
Thermal correction to Gibbs Free Energy 0.135362 Eh
Sum of electronic and zero-point Energies -311.343766 Eh
Sum of electronic and thermal Energies -311.333637 Eh
Sum of electronic and thermal Enthalpies -311.332693 Eh
Sum of electronic and thermal Free Energies -311.379692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4157 0.2383 0.1283 1.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3047 -50.8952 -49.2406 2.3169 -0.1543 -1.6300

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