GENERAL INFO

Title: 000017737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11520
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: -460.710844385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0763 3.0257 0.1072 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3696 -59.0019 -62.8771 4.0552 0.1316 0.0735

JOB |

Energies

Energy Value Units
SCF Done: -460.710858142 Eh
Zero-point correction 0.159927 Eh
Thermal correction to Energy 0.170523 Eh
Thermal correction to Enthalpy 0.171467 Eh
Thermal correction to Gibbs Free Energy 0.124147 Eh
Sum of electronic and zero-point Energies -460.550931 Eh
Sum of electronic and thermal Energies -460.540336 Eh
Sum of electronic and thermal Enthalpies -460.539391 Eh
Sum of electronic and thermal Free Energies -460.586711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1509 3.0000 -0.0185 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2540 -59.3502 -62.8775 -3.6581 0.0609 -0.0005

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