GENERAL INFO

Title: 000248604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO5
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: -1083.97458113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 -7.3782 -0.0010 7.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9073 -138.9259 -135.2339 -17.0231 -0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1083.97458106 Eh
Zero-point correction 0.243079 Eh
Thermal correction to Energy 0.262012 Eh
Thermal correction to Enthalpy 0.262956 Eh
Thermal correction to Gibbs Free Energy 0.193906 Eh
Sum of electronic and zero-point Energies -1083.731502 Eh
Sum of electronic and thermal Energies -1083.712569 Eh
Sum of electronic and thermal Enthalpies -1083.711625 Eh
Sum of electronic and thermal Free Energies -1083.780675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4678 -7.3792 0.0010 7.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8337 -138.5102 -135.2339 18.2467 -0.0017 0.0016

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