GENERAL INFO

Title: 000180991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 1 F 1 O 4
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: -1824.79705462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 -2.6949 0.9308 2.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4094 -181.3447 -192.7335 -6.9920 -3.8295 6.8522

JOB |

Energies

Energy Value Units
SCF Done: -1824.79707880 Eh
Zero-point correction 0.404184 Eh
Thermal correction to Energy 0.433120 Eh
Thermal correction to Enthalpy 0.434064 Eh
Thermal correction to Gibbs Free Energy 0.340096 Eh
Sum of electronic and zero-point Energies -1824.392895 Eh
Sum of electronic and thermal Energies -1824.363959 Eh
Sum of electronic and thermal Enthalpies -1824.363015 Eh
Sum of electronic and thermal Free Energies -1824.456983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8323 -0.1813 -0.3016 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1401 -169.2507 -190.7863 -5.2305 6.6613 -1.9363

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