GENERAL INFO

Title: 000006849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3313
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: -589.639199384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7324 3.1057 0.0000 5.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7060 -66.4212 -77.6992 -7.4429 0.0038 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -589.639215843 Eh
Zero-point correction 0.146401 Eh
Thermal correction to Energy 0.155122 Eh
Thermal correction to Enthalpy 0.156066 Eh
Thermal correction to Gibbs Free Energy 0.112293 Eh
Sum of electronic and zero-point Energies -589.492815 Eh
Sum of electronic and thermal Energies -589.484094 Eh
Sum of electronic and thermal Enthalpies -589.483149 Eh
Sum of electronic and thermal Free Energies -589.526923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7768 3.0369 0.0000 5.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2405 -66.0320 -77.6994 -6.9229 0.0040 -0.0027

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