GENERAL INFO

Title: 000222100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.826333475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 0.5356 -0.3046 0.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7759 -55.7738 -64.5533 2.0779 -0.1701 -2.5334

JOB |

Energies

Energy Value Units
SCF Done: -461.826359018 Eh
Zero-point correction 0.182808 Eh
Thermal correction to Energy 0.193037 Eh
Thermal correction to Enthalpy 0.193981 Eh
Thermal correction to Gibbs Free Energy 0.147308 Eh
Sum of electronic and zero-point Energies -461.643551 Eh
Sum of electronic and thermal Energies -461.633322 Eh
Sum of electronic and thermal Enthalpies -461.632378 Eh
Sum of electronic and thermal Free Energies -461.679051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 0.5188 -0.3504 0.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4557 -56.4452 -64.1031 1.7045 0.0001 -3.1335

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