GENERAL INFO

Title: 000133640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 F 1 N 3 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: -2175.64532609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8862 -5.5909 1.6708 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0377 -221.4619 -211.1057 -2.0331 4.1284 -16.3224

JOB |

Energies

Energy Value Units
SCF Done: -2175.64539004 Eh
Zero-point correction 0.417970 Eh
Thermal correction to Energy 0.449984 Eh
Thermal correction to Enthalpy 0.450929 Eh
Thermal correction to Gibbs Free Energy 0.351263 Eh
Sum of electronic and zero-point Energies -2175.227420 Eh
Sum of electronic and thermal Energies -2175.195406 Eh
Sum of electronic and thermal Enthalpies -2175.194461 Eh
Sum of electronic and thermal Free Energies -2175.294127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7197 -5.3527 2.3810 5.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1439 -227.4386 -206.7966 -2.5340 5.1584 -14.4519

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