GENERAL INFO

Title: 000115242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 1
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: -459.131933012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1490 2.2034 -0.0990 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8538 -56.8186 -67.5067 -7.4230 0.0483 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -459.131932295 Eh
Zero-point correction 0.123074 Eh
Thermal correction to Energy 0.131487 Eh
Thermal correction to Enthalpy 0.132431 Eh
Thermal correction to Gibbs Free Energy 0.088917 Eh
Sum of electronic and zero-point Energies -459.008859 Eh
Sum of electronic and thermal Energies -459.000445 Eh
Sum of electronic and thermal Enthalpies -458.999501 Eh
Sum of electronic and thermal Free Energies -459.043015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2469 2.1059 0.0006 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5074 -56.1118 -67.5040 -7.2740 -0.0051 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License