GENERAL INFO

Title: 000127631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 2 N 1 O 5
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: -1090.77231243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 2.2933 -0.0680 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9365 -121.8958 -114.3839 8.4268 0.1410 0.2196

JOB |

Energies

Energy Value Units
SCF Done: -1090.77231108 Eh
Zero-point correction 0.176239 Eh
Thermal correction to Energy 0.192883 Eh
Thermal correction to Enthalpy 0.193827 Eh
Thermal correction to Gibbs Free Energy 0.129615 Eh
Sum of electronic and zero-point Energies -1090.596072 Eh
Sum of electronic and thermal Energies -1090.579428 Eh
Sum of electronic and thermal Enthalpies -1090.578484 Eh
Sum of electronic and thermal Free Energies -1090.642696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7009 2.3227 0.0029 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7576 -122.3784 -114.3825 -8.3246 -0.0280 0.0430

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