GENERAL INFO

Title: 000277064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2FNO
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: -1688.31279583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -2.0671 -2.5876 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8606 -120.2830 -127.3084 7.6977 9.6235 2.3338

JOB |

Energies

Energy Value Units
SCF Done: -1688.31279380 Eh
Zero-point correction 0.203472 Eh
Thermal correction to Energy 0.221142 Eh
Thermal correction to Enthalpy 0.222086 Eh
Thermal correction to Gibbs Free Energy 0.155793 Eh
Sum of electronic and zero-point Energies -1688.109322 Eh
Sum of electronic and thermal Energies -1688.091652 Eh
Sum of electronic and thermal Enthalpies -1688.090707 Eh
Sum of electronic and thermal Free Energies -1688.157001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9614 2.1581 -2.4904 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0706 -119.9965 -128.4849 7.3266 -8.2046 -1.7449

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