GENERAL INFO

Title: 000149832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 Cl 1 F 1 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: -1790.14393138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6263 4.6404 1.4867 5.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7637 -194.5269 -189.0717 15.5556 -7.4385 11.5514

JOB |

Energies

Energy Value Units
SCF Done: -1790.14391370 Eh
Zero-point correction 0.450628 Eh
Thermal correction to Energy 0.481015 Eh
Thermal correction to Enthalpy 0.481959 Eh
Thermal correction to Gibbs Free Energy 0.384395 Eh
Sum of electronic and zero-point Energies -1789.693285 Eh
Sum of electronic and thermal Energies -1789.662899 Eh
Sum of electronic and thermal Enthalpies -1789.661955 Eh
Sum of electronic and thermal Free Energies -1789.759519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6111 -4.7850 0.9476 5.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4105 -191.2419 -189.7727 16.4648 10.0839 -10.7791

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