GENERAL INFO

Title: 000016820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -763.984189339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.4965 -0.0005 6.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7976 -95.6361 -105.4518 -0.0002 -0.0023 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -763.984189339 Eh
Zero-point correction 0.188648 Eh
Thermal correction to Energy 0.200759 Eh
Thermal correction to Enthalpy 0.201703 Eh
Thermal correction to Gibbs Free Energy 0.150520 Eh
Sum of electronic and zero-point Energies -763.795541 Eh
Sum of electronic and thermal Energies -763.783430 Eh
Sum of electronic and thermal Enthalpies -763.782486 Eh
Sum of electronic and thermal Free Energies -763.833669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4965 0.0005 6.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7975 -95.3987 -105.4518 -0.0001 0.0023 0.0006

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