GENERAL INFO

Title: 000264373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3
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: -1298.01785298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5106 3.2935 0.1619 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8823 -103.4926 -112.1926 9.6788 9.8518 2.1317

JOB |

Energies

Energy Value Units
SCF Done: -1298.01783638 Eh
Zero-point correction 0.199684 Eh
Thermal correction to Energy 0.214504 Eh
Thermal correction to Enthalpy 0.215448 Eh
Thermal correction to Gibbs Free Energy 0.154374 Eh
Sum of electronic and zero-point Energies -1297.818153 Eh
Sum of electronic and thermal Energies -1297.803332 Eh
Sum of electronic and thermal Enthalpies -1297.802388 Eh
Sum of electronic and thermal Free Energies -1297.863462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8568 2.1936 -2.9866 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0056 -104.3437 -109.8458 14.5255 -2.0943 -0.4566

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