GENERAL INFO

Title: 000097583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -573.662558027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 0.0001 -0.0052 0.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8645 -71.1039 -78.7273 0.0001 -0.0180 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -573.662558027 Eh
Zero-point correction 0.158811 Eh
Thermal correction to Energy 0.167448 Eh
Thermal correction to Enthalpy 0.168392 Eh
Thermal correction to Gibbs Free Energy 0.124913 Eh
Sum of electronic and zero-point Energies -573.503747 Eh
Sum of electronic and thermal Energies -573.495110 Eh
Sum of electronic and thermal Enthalpies -573.494166 Eh
Sum of electronic and thermal Free Energies -573.537645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 -0.0001 0.0052 0.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9582 -71.1039 -78.7273 -0.0002 0.0174 0.0004

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