GENERAL INFO

Title: 000119194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Br 1 F 1 N 4 O 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: -1099.20233145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3509 -2.7256 -1.5036 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0961 -147.3020 -153.0511 -18.7222 -11.7093 -0.5301

JOB |

Energies

Energy Value Units
SCF Done: -1099.20233528 Eh
Zero-point correction 0.264663 Eh
Thermal correction to Energy 0.285186 Eh
Thermal correction to Enthalpy 0.286130 Eh
Thermal correction to Gibbs Free Energy 0.213764 Eh
Sum of electronic and zero-point Energies -1098.937673 Eh
Sum of electronic and thermal Energies -1098.917150 Eh
Sum of electronic and thermal Enthalpies -1098.916205 Eh
Sum of electronic and thermal Free Energies -1098.988571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5653 2.8513 0.7103 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5170 -146.6944 -150.3175 21.1683 11.1310 1.0573

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