GENERAL INFO

Title: 000066755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2
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: -460.695093034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 2.4003 -0.3522 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3197 -59.4484 -62.8670 0.0558 -0.7516 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -460.695080288 Eh
Zero-point correction 0.161803 Eh
Thermal correction to Energy 0.171428 Eh
Thermal correction to Enthalpy 0.172372 Eh
Thermal correction to Gibbs Free Energy 0.126840 Eh
Sum of electronic and zero-point Energies -460.533277 Eh
Sum of electronic and thermal Energies -460.523652 Eh
Sum of electronic and thermal Enthalpies -460.522708 Eh
Sum of electronic and thermal Free Energies -460.568241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 -2.3079 0.0149 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9785 -59.0469 -62.9894 0.4808 0.0095 0.0141

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