GENERAL INFO

Title: 000164424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 2 N 2 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: -1263.60925890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1198 1.4524 1.3326 6.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9470 -146.9011 -148.1013 -4.4457 -8.6954 1.8951

JOB |

Energies

Energy Value Units
SCF Done: -1263.60929755 Eh
Zero-point correction 0.261586 Eh
Thermal correction to Energy 0.283179 Eh
Thermal correction to Enthalpy 0.284123 Eh
Thermal correction to Gibbs Free Energy 0.210405 Eh
Sum of electronic and zero-point Energies -1263.347712 Eh
Sum of electronic and thermal Energies -1263.326119 Eh
Sum of electronic and thermal Enthalpies -1263.325175 Eh
Sum of electronic and thermal Free Energies -1263.398892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3400 0.0031 -1.0690 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0135 -147.7960 -148.9713 -0.0148 7.3116 -0.2060

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