GENERAL INFO

Title: 000017927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19213
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: -460.703171636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9586 -0.2829 -0.1440 1.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1831 -57.7621 -62.8186 5.9131 -2.5175 -1.1637

JOB |

Energies

Energy Value Units
SCF Done: -460.703148011 Eh
Zero-point correction 0.160968 Eh
Thermal correction to Energy 0.170869 Eh
Thermal correction to Enthalpy 0.171813 Eh
Thermal correction to Gibbs Free Energy 0.126256 Eh
Sum of electronic and zero-point Energies -460.542180 Eh
Sum of electronic and thermal Energies -460.532279 Eh
Sum of electronic and thermal Enthalpies -460.531335 Eh
Sum of electronic and thermal Free Energies -460.576892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 0.2735 -0.1940 1.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5011 -57.6333 -62.9238 6.1526 2.1573 0.7442

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