GENERAL INFO

Title: 000289811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8F2N2O4
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: -1223.01011610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 0.5770 0.0420 1.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2388 -134.9630 -136.2336 0.9092 -4.0266 1.6572

JOB |

Energies

Energy Value Units
SCF Done: -1223.01009978 Eh
Zero-point correction 0.207218 Eh
Thermal correction to Energy 0.227240 Eh
Thermal correction to Enthalpy 0.228184 Eh
Thermal correction to Gibbs Free Energy 0.155516 Eh
Sum of electronic and zero-point Energies -1222.802882 Eh
Sum of electronic and thermal Energies -1222.782860 Eh
Sum of electronic and thermal Enthalpies -1222.781916 Eh
Sum of electronic and thermal Free Energies -1222.854584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -1.0507 -0.6133 1.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8328 -140.1022 -133.9332 -3.6708 1.2082 -0.1656

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