GENERAL INFO

Title: 000158661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 5 N 3 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: -1500.80509336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 -2.4680 -1.7627 3.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9713 -165.4612 -139.1719 -6.6025 3.3108 -1.5038

JOB |

Energies

Energy Value Units
SCF Done: -1500.80511507 Eh
Zero-point correction 0.210008 Eh
Thermal correction to Energy 0.233055 Eh
Thermal correction to Enthalpy 0.233999 Eh
Thermal correction to Gibbs Free Energy 0.155877 Eh
Sum of electronic and zero-point Energies -1500.595107 Eh
Sum of electronic and thermal Energies -1500.572060 Eh
Sum of electronic and thermal Enthalpies -1500.571116 Eh
Sum of electronic and thermal Free Energies -1500.649238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 3.0452 0.6500 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5716 -161.6885 -141.4588 -0.0420 -4.4014 6.9680

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