GENERAL INFO

Title: 000109922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 Br 4 N 2 O 2
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: -1389.53477390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 -6.3447 0.0027 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2095 -200.7111 -248.4301 0.0803 -0.0846 -0.0257

JOB |

Energies

Energy Value Units
SCF Done: -1389.53477559 Eh
Zero-point correction 0.379602 Eh
Thermal correction to Energy 0.410259 Eh
Thermal correction to Enthalpy 0.411203 Eh
Thermal correction to Gibbs Free Energy 0.313904 Eh
Sum of electronic and zero-point Energies -1389.155174 Eh
Sum of electronic and thermal Energies -1389.124517 Eh
Sum of electronic and thermal Enthalpies -1389.123572 Eh
Sum of electronic and thermal Free Energies -1389.220871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1062 -6.3446 0.0029 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2092 -204.9185 -248.4300 -0.0748 0.1142 -0.0169

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