GENERAL INFO

Title: 000149346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 4
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: -1008.69481184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4933 0.5074 -0.0009 9.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6584 -112.4051 -129.7106 -24.1248 -0.0009 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1008.69480703 Eh
Zero-point correction 0.239138 Eh
Thermal correction to Energy 0.256259 Eh
Thermal correction to Enthalpy 0.257203 Eh
Thermal correction to Gibbs Free Energy 0.193724 Eh
Sum of electronic and zero-point Energies -1008.455669 Eh
Sum of electronic and thermal Energies -1008.438548 Eh
Sum of electronic and thermal Enthalpies -1008.437604 Eh
Sum of electronic and thermal Free Energies -1008.501083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4896 0.5733 0.0009 9.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6567 -112.6814 -129.7107 23.8918 -0.0002 -0.0023

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