GENERAL INFO

Title: 000008601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8590
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: -535.627189031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9798 1.2214 0.0132 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0777 -65.7812 -75.0674 -0.7973 0.0359 0.2307

JOB |

Energies

Energy Value Units
SCF Done: -535.627187684 Eh
Zero-point correction 0.151658 Eh
Thermal correction to Energy 0.161281 Eh
Thermal correction to Enthalpy 0.162226 Eh
Thermal correction to Gibbs Free Energy 0.117191 Eh
Sum of electronic and zero-point Energies -535.475530 Eh
Sum of electronic and thermal Energies -535.465906 Eh
Sum of electronic and thermal Enthalpies -535.464962 Eh
Sum of electronic and thermal Free Energies -535.509997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0034 1.2020 0.0160 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9918 -65.8315 -75.0726 0.9502 0.0346 0.0179

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