GENERAL INFO

Title: 000040858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27764
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: -535.585775867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 -2.6600 0.7158 2.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8999 -67.1351 -67.7568 4.4447 -1.8972 0.2891

JOB |

Energies

Energy Value Units
SCF Done: -535.585768852 Eh
Zero-point correction 0.152798 Eh
Thermal correction to Energy 0.161356 Eh
Thermal correction to Enthalpy 0.162300 Eh
Thermal correction to Gibbs Free Energy 0.118826 Eh
Sum of electronic and zero-point Energies -535.432971 Eh
Sum of electronic and thermal Energies -535.424413 Eh
Sum of electronic and thermal Enthalpies -535.423469 Eh
Sum of electronic and thermal Free Energies -535.466943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 2.6490 0.7230 2.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9543 -66.9752 -67.8227 4.3480 1.8409 -0.3464

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