GENERAL INFO

Title: 000069306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42381
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: -460.692846756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 0.1707 -0.1064 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0626 -50.0175 -63.0364 4.0789 -0.5452 -0.4323

JOB |

Energies

Energy Value Units
SCF Done: -460.692850520 Eh
Zero-point correction 0.161576 Eh
Thermal correction to Energy 0.171263 Eh
Thermal correction to Enthalpy 0.172207 Eh
Thermal correction to Gibbs Free Energy 0.126724 Eh
Sum of electronic and zero-point Energies -460.531274 Eh
Sum of electronic and thermal Energies -460.521587 Eh
Sum of electronic and thermal Enthalpies -460.520643 Eh
Sum of electronic and thermal Free Energies -460.566127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 0.1614 0.0086 2.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4824 -50.0304 -63.0778 4.2175 -0.0306 -0.0169

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