GENERAL INFO

Title: 000225737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO
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: -629.941359949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3357 -5.1912 -0.0006 7.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9788 -80.7283 -92.1980 11.1976 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -629.941360048 Eh
Zero-point correction 0.183464 Eh
Thermal correction to Energy 0.194132 Eh
Thermal correction to Enthalpy 0.195076 Eh
Thermal correction to Gibbs Free Energy 0.147094 Eh
Sum of electronic and zero-point Energies -629.757896 Eh
Sum of electronic and thermal Energies -629.747228 Eh
Sum of electronic and thermal Enthalpies -629.746284 Eh
Sum of electronic and thermal Free Energies -629.794266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3341 -5.1929 0.0006 7.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9191 -80.7572 -92.1980 -11.1833 0.0009 -0.0007

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