GENERAL INFO

Title: 000178900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 3 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: -1400.80937366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3991 3.3687 3.1853 7.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2334 -137.5445 -153.2913 0.2405 -5.9392 -1.4178

JOB |

Energies

Energy Value Units
SCF Done: -1400.80936278 Eh
Zero-point correction 0.257041 Eh
Thermal correction to Energy 0.280404 Eh
Thermal correction to Enthalpy 0.281348 Eh
Thermal correction to Gibbs Free Energy 0.200632 Eh
Sum of electronic and zero-point Energies -1400.552322 Eh
Sum of electronic and thermal Energies -1400.528959 Eh
Sum of electronic and thermal Enthalpies -1400.528014 Eh
Sum of electronic and thermal Free Energies -1400.608731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7517 5.7352 2.6408 7.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7155 -137.3659 -151.2259 0.7573 -7.4163 -1.7336

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