GENERAL INFO

Title: 000135809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -913.700138243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8648 -4.0289 -2.3890 4.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5603 -152.3126 -126.6822 -3.5871 1.4207 3.8399

JOB |

Energies

Energy Value Units
SCF Done: -913.700134312 Eh
Zero-point correction 0.241520 Eh
Thermal correction to Energy 0.259534 Eh
Thermal correction to Enthalpy 0.260478 Eh
Thermal correction to Gibbs Free Energy 0.193859 Eh
Sum of electronic and zero-point Energies -913.458614 Eh
Sum of electronic and thermal Energies -913.440601 Eh
Sum of electronic and thermal Enthalpies -913.439657 Eh
Sum of electronic and thermal Free Energies -913.506275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7371 -0.4840 2.9132 4.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0740 -117.0063 -125.6168 -18.4460 2.1255 -0.8330

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