GENERAL INFO

Title: 000214622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2
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: -627.736642629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0489 -1.8373 0.0050 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0509 -90.9714 -81.3406 9.1774 0.2321 -0.3475

JOB |

Energies

Energy Value Units
SCF Done: -627.736660366 Eh
Zero-point correction 0.149448 Eh
Thermal correction to Energy 0.161092 Eh
Thermal correction to Enthalpy 0.162036 Eh
Thermal correction to Gibbs Free Energy 0.111180 Eh
Sum of electronic and zero-point Energies -627.587213 Eh
Sum of electronic and thermal Energies -627.575569 Eh
Sum of electronic and thermal Enthalpies -627.574625 Eh
Sum of electronic and thermal Free Energies -627.625480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1377 -1.5717 0.0011 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1132 -91.9040 -81.3291 8.3047 -0.0052 0.0019

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