GENERAL INFO

Title: 000065910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 19 F 1 N 4 O 8
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: -1996.55669293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7953 -4.0053 -1.9809 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9741 -201.2394 -243.4727 -29.7513 -32.5663 -2.1663

JOB |

Energies

Energy Value Units
SCF Done: -1996.55667977 Eh
Zero-point correction 0.420520 Eh
Thermal correction to Energy 0.456894 Eh
Thermal correction to Enthalpy 0.457839 Eh
Thermal correction to Gibbs Free Energy 0.344999 Eh
Sum of electronic and zero-point Energies -1996.136159 Eh
Sum of electronic and thermal Energies -1996.099785 Eh
Sum of electronic and thermal Enthalpies -1996.098841 Eh
Sum of electronic and thermal Free Energies -1996.211681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4225 -4.4120 -1.7892 5.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1926 -206.9466 -245.7286 -30.6298 -26.9350 -9.7813

Report data Creative Commons License
This HTML file Creative Commons License