GENERAL INFO

Title: 000074280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.687344269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5161 0.1551 0.0000 4.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4909 -60.5321 -73.3679 -12.0046 -0.0011 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -551.687327414 Eh
Zero-point correction 0.141583 Eh
Thermal correction to Energy 0.150797 Eh
Thermal correction to Enthalpy 0.151742 Eh
Thermal correction to Gibbs Free Energy 0.106824 Eh
Sum of electronic and zero-point Energies -551.545744 Eh
Sum of electronic and thermal Energies -551.536530 Eh
Sum of electronic and thermal Enthalpies -551.535586 Eh
Sum of electronic and thermal Free Energies -551.580503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5185 0.0183 0.0000 4.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2198 -61.2563 -73.3674 11.9725 -0.0005 -0.0007

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