GENERAL INFO

Title: 000136876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.685303229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2569 -1.1838 0.8496 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1249 -51.4340 -54.8544 -9.0137 3.7049 0.5428

JOB |

Energies

Energy Value Units
SCF Done: -386.685271490 Eh
Zero-point correction 0.175845 Eh
Thermal correction to Energy 0.187371 Eh
Thermal correction to Enthalpy 0.188316 Eh
Thermal correction to Gibbs Free Energy 0.135419 Eh
Sum of electronic and zero-point Energies -386.509426 Eh
Sum of electronic and thermal Energies -386.497900 Eh
Sum of electronic and thermal Enthalpies -386.496956 Eh
Sum of electronic and thermal Free Energies -386.549853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2747 1.2459 0.6470 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3238 -51.8357 -54.4657 -9.8178 -2.6411 -0.3102

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