GENERAL INFO

Title: 000157072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 3 N 1 O 7
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: -2032.64384697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1644 -2.0075 -1.8376 3.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2037 -156.8934 -175.9194 20.7704 4.2364 -0.7722

JOB |

Energies

Energy Value Units
SCF Done: -2032.64374382 Eh
Zero-point correction 0.284992 Eh
Thermal correction to Energy 0.313107 Eh
Thermal correction to Enthalpy 0.314052 Eh
Thermal correction to Gibbs Free Energy 0.221097 Eh
Sum of electronic and zero-point Energies -2032.358752 Eh
Sum of electronic and thermal Energies -2032.330636 Eh
Sum of electronic and thermal Enthalpies -2032.329692 Eh
Sum of electronic and thermal Free Energies -2032.422646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2419 1.9323 -1.8245 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1067 -152.8824 -176.1390 11.4694 -7.8875 4.3210

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