GENERAL INFO

Title: 000019750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 F 1 O 1
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: -1021.41524933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1644 1.1290 -1.9442 2.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7807 -89.5039 -78.1607 6.0920 -4.3244 2.1624

JOB |

Energies

Energy Value Units
SCF Done: -1021.41522637 Eh
Zero-point correction 0.174677 Eh
Thermal correction to Energy 0.187024 Eh
Thermal correction to Enthalpy 0.187968 Eh
Thermal correction to Gibbs Free Energy 0.133825 Eh
Sum of electronic and zero-point Energies -1021.240549 Eh
Sum of electronic and thermal Energies -1021.228202 Eh
Sum of electronic and thermal Enthalpies -1021.227258 Eh
Sum of electronic and thermal Free Energies -1021.281402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3588 0.0693 2.2244 2.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3545 -84.4642 -80.8538 -3.0221 -5.5049 -4.4418

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