GENERAL INFO

Title: 000223327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7IO
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: -547.421395830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7597 0.1585 0.0000 1.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4795 -87.0589 -100.9629 5.2290 -0.0001 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -547.421424885 Eh
Zero-point correction 0.150639 Eh
Thermal correction to Energy 0.161096 Eh
Thermal correction to Enthalpy 0.162040 Eh
Thermal correction to Gibbs Free Energy 0.112639 Eh
Sum of electronic and zero-point Energies -547.270786 Eh
Sum of electronic and thermal Energies -547.260329 Eh
Sum of electronic and thermal Enthalpies -547.259385 Eh
Sum of electronic and thermal Free Energies -547.308786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6851 -0.5310 0.0000 1.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2931 -85.1111 -100.9641 -5.1620 0.0006 0.0011

Report data Creative Commons License
This HTML file Creative Commons License