GENERAL INFO

Title: 000103526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83650
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: -460.704693207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0007 -3.1646 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6771 -54.0558 -58.3672 1.6250 0.0021 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -460.704691914 Eh
Zero-point correction 0.162686 Eh
Thermal correction to Energy 0.171236 Eh
Thermal correction to Enthalpy 0.172180 Eh
Thermal correction to Gibbs Free Energy 0.128659 Eh
Sum of electronic and zero-point Energies -460.542006 Eh
Sum of electronic and thermal Energies -460.533456 Eh
Sum of electronic and thermal Enthalpies -460.532512 Eh
Sum of electronic and thermal Free Energies -460.576033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 3.1646 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6681 -54.0649 -58.4278 -1.7078 0.0002 -0.0001

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