GENERAL INFO

Title: 000259928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7IO
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: -585.479939817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1935 2.1993 0.0000 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5092 -104.1181 -105.1541 6.7260 -0.0007 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -585.480049121 Eh
Zero-point correction 0.156234 Eh
Thermal correction to Energy 0.167618 Eh
Thermal correction to Enthalpy 0.168563 Eh
Thermal correction to Gibbs Free Energy 0.117122 Eh
Sum of electronic and zero-point Energies -585.323815 Eh
Sum of electronic and thermal Energies -585.312431 Eh
Sum of electronic and thermal Enthalpies -585.311487 Eh
Sum of electronic and thermal Free Energies -585.362927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -1.3189 0.0000 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9602 -84.5177 -105.1554 13.5007 0.0015 -0.0004

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