GENERAL INFO

Title: 000266563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165810
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: -629.955748985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8294 -1.3511 0.0012 5.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6031 -71.8753 -88.9919 9.2466 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.955741136 Eh
Zero-point correction 0.184142 Eh
Thermal correction to Energy 0.194528 Eh
Thermal correction to Enthalpy 0.195472 Eh
Thermal correction to Gibbs Free Energy 0.148194 Eh
Sum of electronic and zero-point Energies -629.771599 Eh
Sum of electronic and thermal Energies -629.761213 Eh
Sum of electronic and thermal Enthalpies -629.760269 Eh
Sum of electronic and thermal Free Energies -629.807547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7919 1.4784 0.0012 5.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2061 -72.3954 -88.9917 9.7989 -0.0001 -0.0005

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