GENERAL INFO

Title: 000200686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 2 N 2 O 1
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: -711.950156234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8111 1.6807 -2.9774 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1426 -119.8084 -126.3664 -6.8496 1.0127 -0.7698

JOB |

Energies

Energy Value Units
SCF Done: -711.950163085 Eh
Zero-point correction 0.200308 Eh
Thermal correction to Energy 0.216985 Eh
Thermal correction to Enthalpy 0.217929 Eh
Thermal correction to Gibbs Free Energy 0.151265 Eh
Sum of electronic and zero-point Energies -711.749855 Eh
Sum of electronic and thermal Energies -711.733178 Eh
Sum of electronic and thermal Enthalpies -711.732234 Eh
Sum of electronic and thermal Free Energies -711.798898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8739 -1.2143 -3.0997 5.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3364 -119.3440 -125.7491 -9.3013 -6.4017 2.6199

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