GENERAL INFO

Title: 000082757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52083
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: -460.692340450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7687 2.2525 0.0029 4.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3560 -58.7075 -60.1650 -5.2332 -0.0045 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -460.692341224 Eh
Zero-point correction 0.159772 Eh
Thermal correction to Energy 0.170324 Eh
Thermal correction to Enthalpy 0.171268 Eh
Thermal correction to Gibbs Free Energy 0.122715 Eh
Sum of electronic and zero-point Energies -460.532569 Eh
Sum of electronic and thermal Energies -460.522017 Eh
Sum of electronic and thermal Enthalpies -460.521073 Eh
Sum of electronic and thermal Free Energies -460.569626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8059 -2.1891 -0.0007 4.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0361 -58.8649 -60.1649 5.4508 0.0023 0.0027

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