GENERAL INFO

Title: 000187594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 5 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: -1689.16502834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5613 -0.5609 2.6729 3.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8110 -147.0236 -156.1122 12.6057 0.3143 -7.2225

JOB |

Energies

Energy Value Units
SCF Done: -1689.16500159 Eh
Zero-point correction 0.268848 Eh
Thermal correction to Energy 0.291402 Eh
Thermal correction to Enthalpy 0.292346 Eh
Thermal correction to Gibbs Free Energy 0.216405 Eh
Sum of electronic and zero-point Energies -1688.896154 Eh
Sum of electronic and thermal Energies -1688.873600 Eh
Sum of electronic and thermal Enthalpies -1688.872655 Eh
Sum of electronic and thermal Free Energies -1688.948597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 -2.1486 -1.8503 3.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4426 -157.5630 -142.9065 -8.7509 11.4861 -2.1606

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