GENERAL INFO

Title: 000240500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149590
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: -711.994294647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.1634 0.0006 5.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1107 -105.9254 -130.5742 0.0008 0.0010 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -711.994294649 Eh
Zero-point correction 0.201020 Eh
Thermal correction to Energy 0.217550 Eh
Thermal correction to Enthalpy 0.218494 Eh
Thermal correction to Gibbs Free Energy 0.152841 Eh
Sum of electronic and zero-point Energies -711.793275 Eh
Sum of electronic and thermal Energies -711.776744 Eh
Sum of electronic and thermal Enthalpies -711.775800 Eh
Sum of electronic and thermal Free Energies -711.841454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.1634 0.0006 5.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1107 -103.4987 -130.5742 -0.0006 0.0010 -0.0003

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