GENERAL INFO

Title: 000112847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 F 3 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: -1538.19299421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5260 4.3634 -1.9727 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6220 -137.3021 -123.5734 14.5783 -6.3843 -1.2887

JOB |

Energies

Energy Value Units
SCF Done: -1538.19294376 Eh
Zero-point correction 0.176135 Eh
Thermal correction to Energy 0.194323 Eh
Thermal correction to Enthalpy 0.195268 Eh
Thermal correction to Gibbs Free Energy 0.125483 Eh
Sum of electronic and zero-point Energies -1538.016808 Eh
Sum of electronic and thermal Energies -1537.998620 Eh
Sum of electronic and thermal Enthalpies -1537.997676 Eh
Sum of electronic and thermal Free Energies -1538.067461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3899 3.5570 3.3088 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4403 -135.7090 -125.0407 -11.4238 -12.6163 -3.4457

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