GENERAL INFO

Title: 000180416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 F 1 N 1 O 6
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: -1836.45299268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6640 3.2536 -1.0035 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8039 -172.0802 -171.2362 -7.5609 6.1414 -2.1181

JOB |

Energies

Energy Value Units
SCF Done: -1836.45301344 Eh
Zero-point correction 0.328737 Eh
Thermal correction to Energy 0.357750 Eh
Thermal correction to Enthalpy 0.358694 Eh
Thermal correction to Gibbs Free Energy 0.261535 Eh
Sum of electronic and zero-point Energies -1836.124276 Eh
Sum of electronic and thermal Energies -1836.095263 Eh
Sum of electronic and thermal Enthalpies -1836.094319 Eh
Sum of electronic and thermal Free Energies -1836.191478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3019 3.4165 -1.3080 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2717 -168.1180 -173.5467 11.9156 -0.3406 0.9994

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