GENERAL INFO

Title: 000231555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO
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: -514.551222721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6930 2.3106 -0.0011 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8021 -58.9233 -72.0473 7.9046 -0.0058 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -514.551225640 Eh
Zero-point correction 0.141428 Eh
Thermal correction to Energy 0.150348 Eh
Thermal correction to Enthalpy 0.151292 Eh
Thermal correction to Gibbs Free Energy 0.107047 Eh
Sum of electronic and zero-point Energies -514.409798 Eh
Sum of electronic and thermal Energies -514.400878 Eh
Sum of electronic and thermal Enthalpies -514.399934 Eh
Sum of electronic and thermal Free Energies -514.444179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6522 -2.4257 -0.0011 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0173 -59.2711 -72.0476 8.2965 0.0065 -0.0005

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