GENERAL INFO

Title: 000153818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98041
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: -460.678270046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1702 -1.7437 -0.0001 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5342 -58.9106 -59.9169 -9.3826 -0.0136 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -460.678267958 Eh
Zero-point correction 0.159086 Eh
Thermal correction to Energy 0.169412 Eh
Thermal correction to Enthalpy 0.170356 Eh
Thermal correction to Gibbs Free Energy 0.123859 Eh
Sum of electronic and zero-point Energies -460.519182 Eh
Sum of electronic and thermal Energies -460.508856 Eh
Sum of electronic and thermal Enthalpies -460.507912 Eh
Sum of electronic and thermal Free Energies -460.554409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1424 -1.7934 0.0017 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9071 -59.4664 -59.9169 -9.5057 -0.0046 -0.0020

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