GENERAL INFO

Title: 000260377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22Br2N4O3
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: -1549.53014882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2822 1.3300 0.3828 6.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0571 -206.2308 -243.1036 -51.5669 21.1981 11.4993

JOB |

Energies

Energy Value Units
SCF Done: -1549.53020964 Eh
Zero-point correction 0.431855 Eh
Thermal correction to Energy 0.466458 Eh
Thermal correction to Enthalpy 0.467402 Eh
Thermal correction to Gibbs Free Energy 0.358424 Eh
Sum of electronic and zero-point Energies -1549.098354 Eh
Sum of electronic and thermal Energies -1549.063752 Eh
Sum of electronic and thermal Enthalpies -1549.062808 Eh
Sum of electronic and thermal Free Energies -1549.171786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2192 -1.6048 -0.3444 6.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2837 -218.4226 -238.8160 57.7707 -14.0673 20.6399

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