GENERAL INFO

Title: 000278256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO6
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: -1082.82911120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6489 -3.5929 -0.0401 5.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9405 -140.0003 -126.3337 -25.4524 5.8036 -1.6043

JOB |

Energies

Energy Value Units
SCF Done: -1082.82910982 Eh
Zero-point correction 0.233506 Eh
Thermal correction to Energy 0.252395 Eh
Thermal correction to Enthalpy 0.253339 Eh
Thermal correction to Gibbs Free Energy 0.184376 Eh
Sum of electronic and zero-point Energies -1082.595604 Eh
Sum of electronic and thermal Energies -1082.576715 Eh
Sum of electronic and thermal Enthalpies -1082.575771 Eh
Sum of electronic and thermal Free Energies -1082.644734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6361 3.6093 0.0338 5.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8077 -139.5949 -126.6465 25.2618 -4.7861 -1.1506

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