GENERAL INFO

Title: 000259242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br3NO
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: -707.534363948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 -1.6146 -3.1159 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0454 -129.6892 -144.7628 4.1791 13.7911 -2.9040

JOB |

Energies

Energy Value Units
SCF Done: -707.534372039 Eh
Zero-point correction 0.179715 Eh
Thermal correction to Energy 0.196918 Eh
Thermal correction to Enthalpy 0.197862 Eh
Thermal correction to Gibbs Free Energy 0.131369 Eh
Sum of electronic and zero-point Energies -707.354657 Eh
Sum of electronic and thermal Energies -707.337455 Eh
Sum of electronic and thermal Enthalpies -707.336510 Eh
Sum of electronic and thermal Free Energies -707.403003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -1.6685 -3.0640 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7361 -130.2578 -146.8017 4.8796 13.0831 -4.4128

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