GENERAL INFO

Title: 000015734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11214
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: -535.633787500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0592 -3.1239 -0.0004 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3574 -61.8340 -72.0245 10.1270 -0.0008 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -535.633783689 Eh
Zero-point correction 0.151411 Eh
Thermal correction to Energy 0.161120 Eh
Thermal correction to Enthalpy 0.162065 Eh
Thermal correction to Gibbs Free Energy 0.116315 Eh
Sum of electronic and zero-point Energies -535.482373 Eh
Sum of electronic and thermal Energies -535.472663 Eh
Sum of electronic and thermal Enthalpies -535.471719 Eh
Sum of electronic and thermal Free Energies -535.517469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0324 -3.1584 0.0004 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2181 -61.6356 -72.0245 -9.9999 0.0001 0.0023

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