GENERAL INFO

Title: 000214638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127888
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: -702.863574557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4845 -0.1871 0.0012 6.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1042 -101.3549 -86.6495 3.1447 0.0027 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -702.863568517 Eh
Zero-point correction 0.153803 Eh
Thermal correction to Energy 0.166307 Eh
Thermal correction to Enthalpy 0.167251 Eh
Thermal correction to Gibbs Free Energy 0.114793 Eh
Sum of electronic and zero-point Energies -702.709765 Eh
Sum of electronic and thermal Energies -702.697261 Eh
Sum of electronic and thermal Enthalpies -702.696317 Eh
Sum of electronic and thermal Free Energies -702.748775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4874 -0.0063 -0.0006 6.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8798 -101.5088 -86.6495 -2.5231 0.0043 0.0017

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