GENERAL INFO

Title: 000053387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 F 1 O 2
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: -1248.79882710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4462 0.6077 -0.6572 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7751 -113.4531 -109.5332 -12.6800 -0.1484 4.2596

JOB |

Energies

Energy Value Units
SCF Done: -1248.79881757 Eh
Zero-point correction 0.201648 Eh
Thermal correction to Energy 0.217453 Eh
Thermal correction to Enthalpy 0.218397 Eh
Thermal correction to Gibbs Free Energy 0.155013 Eh
Sum of electronic and zero-point Energies -1248.597170 Eh
Sum of electronic and thermal Energies -1248.581365 Eh
Sum of electronic and thermal Enthalpies -1248.580421 Eh
Sum of electronic and thermal Free Energies -1248.643805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4208 -0.7639 0.5833 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8477 -111.8372 -109.6697 12.6606 -0.4494 4.8114

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