GENERAL INFO

Title: 000087755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56941
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: -551.648191474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5392 3.8392 1.3016 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6211 -75.1247 -73.3852 2.7080 1.7071 2.8344

JOB |

Energies

Energy Value Units
SCF Done: -551.648187086 Eh
Zero-point correction 0.138136 Eh
Thermal correction to Energy 0.148830 Eh
Thermal correction to Enthalpy 0.149774 Eh
Thermal correction to Gibbs Free Energy 0.099371 Eh
Sum of electronic and zero-point Energies -551.510051 Eh
Sum of electronic and thermal Energies -551.499357 Eh
Sum of electronic and thermal Enthalpies -551.498413 Eh
Sum of electronic and thermal Free Energies -551.548816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5956 -3.8583 -1.1707 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3562 -75.2635 -73.6085 -2.8493 -1.2269 2.8539

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