GENERAL INFO

Title: 000057903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 F 6 N 1 O 3
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: -1761.96229500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9919 -4.9459 -0.2546 5.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3144 -135.0982 -137.0345 -13.1348 -7.4984 5.9813

JOB |

Energies

Energy Value Units
SCF Done: -1761.96234313 Eh
Zero-point correction 0.184243 Eh
Thermal correction to Energy 0.205284 Eh
Thermal correction to Enthalpy 0.206228 Eh
Thermal correction to Gibbs Free Energy 0.132340 Eh
Sum of electronic and zero-point Energies -1761.778100 Eh
Sum of electronic and thermal Energies -1761.757059 Eh
Sum of electronic and thermal Enthalpies -1761.756115 Eh
Sum of electronic and thermal Free Energies -1761.830004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0423 -4.6762 -1.5981 5.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7592 -139.4405 -133.3043 -11.3990 -11.2443 5.9553

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