GENERAL INFO

Title: 000220951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br2N2O
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: -711.994410411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0837 -1.8872 0.7938 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9074 -131.7211 -125.8581 -3.6541 -15.9370 2.5210

JOB |

Energies

Energy Value Units
SCF Done: -711.994360823 Eh
Zero-point correction 0.200780 Eh
Thermal correction to Energy 0.217664 Eh
Thermal correction to Enthalpy 0.218608 Eh
Thermal correction to Gibbs Free Energy 0.153827 Eh
Sum of electronic and zero-point Energies -711.793581 Eh
Sum of electronic and thermal Energies -711.776697 Eh
Sum of electronic and thermal Enthalpies -711.775753 Eh
Sum of electronic and thermal Free Energies -711.840534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -2.0497 0.0136 2.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5812 -136.4766 -123.1425 0.0315 -18.9871 0.0069

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