GENERAL INFO

Title: 000007091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3095
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: -535.631721475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2525 3.0075 -0.0003 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4828 -58.4971 -75.0788 -9.4427 0.0011 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -535.631721307 Eh
Zero-point correction 0.152203 Eh
Thermal correction to Energy 0.161580 Eh
Thermal correction to Enthalpy 0.162524 Eh
Thermal correction to Gibbs Free Energy 0.118084 Eh
Sum of electronic and zero-point Energies -535.479519 Eh
Sum of electronic and thermal Energies -535.470141 Eh
Sum of electronic and thermal Enthalpies -535.469197 Eh
Sum of electronic and thermal Free Energies -535.513638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2899 3.0041 0.0003 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3020 -58.8309 -75.0788 9.1910 0.0011 0.0016

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