GENERAL INFO

Title: 000282610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2F3N
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: -1811.46301936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8668 -1.0283 0.0240 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7455 -130.7787 -127.5520 -15.9934 -11.5038 2.6562

JOB |

Energies

Energy Value Units
SCF Done: -1811.46299470 Eh
Zero-point correction 0.182641 Eh
Thermal correction to Energy 0.199580 Eh
Thermal correction to Enthalpy 0.200524 Eh
Thermal correction to Gibbs Free Energy 0.135439 Eh
Sum of electronic and zero-point Energies -1811.280354 Eh
Sum of electronic and thermal Energies -1811.263415 Eh
Sum of electronic and thermal Enthalpies -1811.262471 Eh
Sum of electronic and thermal Free Energies -1811.327555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8817 0.4458 -0.8632 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4999 -123.5128 -131.0066 21.1395 0.7061 3.8841

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