GENERAL INFO

Title: 000129237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.127871063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8641 -1.4949 1.3916 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2045 -100.2241 -93.3916 -14.8546 0.8829 1.3440

JOB |

Energies

Energy Value Units
SCF Done: -742.127868652 Eh
Zero-point correction 0.182605 Eh
Thermal correction to Energy 0.195347 Eh
Thermal correction to Enthalpy 0.196291 Eh
Thermal correction to Gibbs Free Energy 0.143395 Eh
Sum of electronic and zero-point Energies -741.945264 Eh
Sum of electronic and thermal Energies -741.932521 Eh
Sum of electronic and thermal Enthalpies -741.931577 Eh
Sum of electronic and thermal Free Energies -741.984474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9702 -1.5471 0.9724 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0668 -98.1600 -93.1186 -15.6239 -2.7511 -0.5079

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