GENERAL INFO

Title: 000265030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br3N2O
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: -802.108855911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 -2.7688 -0.0028 2.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4952 -150.6655 -154.9647 12.4715 0.0083 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -802.108847730 Eh
Zero-point correction 0.224234 Eh
Thermal correction to Energy 0.243732 Eh
Thermal correction to Enthalpy 0.244676 Eh
Thermal correction to Gibbs Free Energy 0.173502 Eh
Sum of electronic and zero-point Energies -801.884614 Eh
Sum of electronic and thermal Energies -801.865116 Eh
Sum of electronic and thermal Enthalpies -801.864171 Eh
Sum of electronic and thermal Free Energies -801.935346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 2.8880 0.0001 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2119 -156.4748 -154.9642 -10.3007 -0.0003 -0.0004

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