GENERAL INFO

Title: 000068438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -535.636775848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4494 0.0696 0.0006 3.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7112 -61.3329 -75.1223 -10.4585 0.0008 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -535.636784182 Eh
Zero-point correction 0.152668 Eh
Thermal correction to Energy 0.161771 Eh
Thermal correction to Enthalpy 0.162716 Eh
Thermal correction to Gibbs Free Energy 0.118835 Eh
Sum of electronic and zero-point Energies -535.484116 Eh
Sum of electronic and thermal Energies -535.475013 Eh
Sum of electronic and thermal Enthalpies -535.474069 Eh
Sum of electronic and thermal Free Energies -535.517950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4473 -0.1363 -0.0006 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4632 -61.7146 -75.1224 10.1161 -0.0007 -0.0033

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