GENERAL INFO

Title: 000006763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -687.851236510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.0049 0.0004 7.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5639 -99.6066 -94.5994 0.0005 -0.0171 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -687.851236511 Eh
Zero-point correction 0.176433 Eh
Thermal correction to Energy 0.187885 Eh
Thermal correction to Enthalpy 0.188830 Eh
Thermal correction to Gibbs Free Energy 0.138343 Eh
Sum of electronic and zero-point Energies -687.674803 Eh
Sum of electronic and thermal Energies -687.663351 Eh
Sum of electronic and thermal Enthalpies -687.662407 Eh
Sum of electronic and thermal Free Energies -687.712894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.0049 0.0004 7.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5639 -99.3693 -94.5994 0.0001 -0.0171 -0.0015

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