GENERAL INFO

Title: 000220275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO4
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: -778.088684327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4722 2.1649 -0.1532 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6929 -83.4237 -92.5271 -17.5470 0.6044 0.3383

JOB |

Energies

Energy Value Units
SCF Done: -778.088694210 Eh
Zero-point correction 0.159552 Eh
Thermal correction to Energy 0.172424 Eh
Thermal correction to Enthalpy 0.173368 Eh
Thermal correction to Gibbs Free Energy 0.118914 Eh
Sum of electronic and zero-point Energies -777.929142 Eh
Sum of electronic and thermal Energies -777.916270 Eh
Sum of electronic and thermal Enthalpies -777.915326 Eh
Sum of electronic and thermal Free Energies -777.969780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3574 2.2439 0.0048 2.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8245 -85.1216 -92.4799 -17.4067 0.0179 0.0017

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