GENERAL INFO

Title: 000269875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO3
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: -702.902136952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9259 7.8544 -0.0015 9.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9347 -86.8537 -86.6359 9.2698 -0.0012 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -702.902133035 Eh
Zero-point correction 0.155102 Eh
Thermal correction to Energy 0.166534 Eh
Thermal correction to Enthalpy 0.167478 Eh
Thermal correction to Gibbs Free Energy 0.117720 Eh
Sum of electronic and zero-point Energies -702.747031 Eh
Sum of electronic and thermal Energies -702.735599 Eh
Sum of electronic and thermal Enthalpies -702.734655 Eh
Sum of electronic and thermal Free Energies -702.784413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0899 7.7491 0.0015 9.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2186 -86.9844 -86.6359 -9.3708 -0.0014 0.0001

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