GENERAL INFO

Title: 000180994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 Cl 1 F 2 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: -1770.32156373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 -0.5728 -0.8994 1.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1836 -180.4278 -163.4777 2.5334 9.2738 -12.0187

JOB |

Energies

Energy Value Units
SCF Done: -1770.32158431 Eh
Zero-point correction 0.337064 Eh
Thermal correction to Energy 0.362618 Eh
Thermal correction to Enthalpy 0.363562 Eh
Thermal correction to Gibbs Free Energy 0.277377 Eh
Sum of electronic and zero-point Energies -1769.984521 Eh
Sum of electronic and thermal Energies -1769.958967 Eh
Sum of electronic and thermal Enthalpies -1769.958022 Eh
Sum of electronic and thermal Free Energies -1770.044207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 -0.2924 0.7605 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8564 -175.7501 -161.8256 -0.0768 -12.8249 -4.9482

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