GENERAL INFO

Title: 000158662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 F 8 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: -1798.24597446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 -0.8351 -2.5798 3.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0303 -176.8315 -163.4468 6.6801 -0.0131 4.2611

JOB |

Energies

Energy Value Units
SCF Done: -1798.24599213 Eh
Zero-point correction 0.185347 Eh
Thermal correction to Energy 0.211189 Eh
Thermal correction to Enthalpy 0.212133 Eh
Thermal correction to Gibbs Free Energy 0.128601 Eh
Sum of electronic and zero-point Energies -1798.060645 Eh
Sum of electronic and thermal Energies -1798.034804 Eh
Sum of electronic and thermal Enthalpies -1798.033859 Eh
Sum of electronic and thermal Free Energies -1798.117391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 1.1443 -2.4929 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5920 -174.6090 -164.2969 3.1072 3.9610 -4.9383

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