GENERAL INFO

Title: 000008580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -589.659300031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3257 3.3205 -0.2248 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0648 -73.3686 -77.7342 -3.0163 -0.0043 -0.0577

JOB |

Energies

Energy Value Units
SCF Done: -589.659293830 Eh
Zero-point correction 0.145702 Eh
Thermal correction to Energy 0.155351 Eh
Thermal correction to Enthalpy 0.156295 Eh
Thermal correction to Gibbs Free Energy 0.110724 Eh
Sum of electronic and zero-point Energies -589.513592 Eh
Sum of electronic and thermal Energies -589.503943 Eh
Sum of electronic and thermal Enthalpies -589.502998 Eh
Sum of electronic and thermal Free Energies -589.548570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2696 -3.3832 0.0022 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5710 -73.2286 -77.7328 2.6371 0.0222 0.0322

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