GENERAL INFO

Title: 000081114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50198
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: -551.646975773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8418 -0.7329 -1.5408 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5541 -60.6409 -68.7722 8.5373 6.0789 -8.3604

JOB |

Energies

Energy Value Units
SCF Done: -551.646956245 Eh
Zero-point correction 0.138559 Eh
Thermal correction to Energy 0.149059 Eh
Thermal correction to Enthalpy 0.150003 Eh
Thermal correction to Gibbs Free Energy 0.100786 Eh
Sum of electronic and zero-point Energies -551.508397 Eh
Sum of electronic and thermal Energies -551.497897 Eh
Sum of electronic and thermal Enthalpies -551.496953 Eh
Sum of electronic and thermal Free Energies -551.546170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6165 0.2207 -2.2345 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5276 -57.2670 -73.5001 5.7226 -8.1726 6.7397

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