GENERAL INFO

Title: 000063148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 F 1 N 2 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: -874.485817272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5449 1.7869 -0.0003 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5059 -126.9128 -116.0348 10.2351 0.0402 -0.2209

JOB |

Energies

Energy Value Units
SCF Done: -874.485826129 Eh
Zero-point correction 0.212843 Eh
Thermal correction to Energy 0.229723 Eh
Thermal correction to Enthalpy 0.230667 Eh
Thermal correction to Gibbs Free Energy 0.165345 Eh
Sum of electronic and zero-point Energies -874.272983 Eh
Sum of electronic and thermal Energies -874.256103 Eh
Sum of electronic and thermal Enthalpies -874.255159 Eh
Sum of electronic and thermal Free Energies -874.320482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4862 1.8356 0.0194 2.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3031 -126.1406 -116.0390 8.0093 0.0428 -0.3104

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