GENERAL INFO

Title: 000063639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 2 N 4 O 4
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: -1314.28827958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7424 4.0969 -6.1679 7.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3803 -168.6304 -196.1248 -14.0959 18.4601 2.3639

JOB |

Energies

Energy Value Units
SCF Done: -1314.28824359 Eh
Zero-point correction 0.284596 Eh
Thermal correction to Energy 0.310159 Eh
Thermal correction to Enthalpy 0.311103 Eh
Thermal correction to Gibbs Free Energy 0.222822 Eh
Sum of electronic and zero-point Energies -1314.003648 Eh
Sum of electronic and thermal Energies -1313.978085 Eh
Sum of electronic and thermal Enthalpies -1313.977141 Eh
Sum of electronic and thermal Free Energies -1314.065422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 5.2818 -5.4363 7.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7307 -171.0514 -194.1945 -29.0466 19.4035 5.9395

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