GENERAL INFO

Title: 000000802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 2
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: -590.931183172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4940 -1.2408 0.4885 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2265 -59.8564 -79.1179 -8.4235 -6.9611 -2.2098

JOB |

Energies

Energy Value Units
SCF Done: -590.931182181 Eh
Zero-point correction 0.169281 Eh
Thermal correction to Energy 0.180045 Eh
Thermal correction to Enthalpy 0.180989 Eh
Thermal correction to Gibbs Free Energy 0.131447 Eh
Sum of electronic and zero-point Energies -590.761901 Eh
Sum of electronic and thermal Energies -590.751137 Eh
Sum of electronic and thermal Enthalpies -590.750193 Eh
Sum of electronic and thermal Free Energies -590.799735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4927 1.2486 0.4721 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9149 -59.7876 -79.1304 -8.4875 7.0167 1.9673

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