GENERAL INFO

Title: 000272375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2NO3
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: -804.508371230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0011 3.6091 0.0007 5.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0893 -125.7236 -126.8773 3.1944 0.0025 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -804.508329917 Eh
Zero-point correction 0.147088 Eh
Thermal correction to Energy 0.162730 Eh
Thermal correction to Enthalpy 0.163674 Eh
Thermal correction to Gibbs Free Energy 0.101126 Eh
Sum of electronic and zero-point Energies -804.361242 Eh
Sum of electronic and thermal Energies -804.345600 Eh
Sum of electronic and thermal Enthalpies -804.344656 Eh
Sum of electronic and thermal Free Energies -804.407204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1722 -3.4099 0.0007 5.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0235 -126.3505 -126.8771 7.4648 -0.0034 0.0001

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