GENERAL INFO

Title: 000014391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Br 1 F 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: -882.589926468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -3.2320 1.7502 3.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5669 -136.4943 -131.5808 -7.1559 3.6303 3.4622

JOB |

Energies

Energy Value Units
SCF Done: -882.589903459 Eh
Zero-point correction 0.271804 Eh
Thermal correction to Energy 0.290475 Eh
Thermal correction to Enthalpy 0.291420 Eh
Thermal correction to Gibbs Free Energy 0.222147 Eh
Sum of electronic and zero-point Energies -882.318100 Eh
Sum of electronic and thermal Energies -882.299428 Eh
Sum of electronic and thermal Enthalpies -882.298484 Eh
Sum of electronic and thermal Free Energies -882.367756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 3.1314 1.4519 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2618 -130.8928 -130.6625 -7.4947 -3.3948 -1.2155

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