GENERAL INFO

Title: 000270670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrN2O3
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: -847.060684519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6786 -5.5498 0.0009 6.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9386 -128.5221 -119.6839 -2.7948 -0.0017 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -847.060645105 Eh
Zero-point correction 0.175246 Eh
Thermal correction to Energy 0.189964 Eh
Thermal correction to Enthalpy 0.190908 Eh
Thermal correction to Gibbs Free Energy 0.131963 Eh
Sum of electronic and zero-point Energies -846.885399 Eh
Sum of electronic and thermal Energies -846.870681 Eh
Sum of electronic and thermal Enthalpies -846.869737 Eh
Sum of electronic and thermal Free Energies -846.928682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 -6.6398 0.0009 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3296 -127.0945 -119.6839 -11.4320 -0.0003 0.0018

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