GENERAL INFO

Title: 000147485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -702.898724113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3599 2.8882 -0.0012 8.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5769 -80.9290 -86.5832 -1.4529 -0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -702.898740763 Eh
Zero-point correction 0.154800 Eh
Thermal correction to Energy 0.166349 Eh
Thermal correction to Enthalpy 0.167293 Eh
Thermal correction to Gibbs Free Energy 0.117066 Eh
Sum of electronic and zero-point Energies -702.743941 Eh
Sum of electronic and thermal Energies -702.732392 Eh
Sum of electronic and thermal Enthalpies -702.731448 Eh
Sum of electronic and thermal Free Energies -702.781675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4259 2.6893 0.0012 8.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0532 -81.0541 -86.5835 1.8299 -0.0045 -0.0002

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