GENERAL INFO

Title: 000188377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 Br 2 Cl 2 N 2 O 7
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: -2544.26961591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5802 3.3486 2.1019 6.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8428 -272.7253 -253.5962 -7.5544 -3.9327 -9.4488

JOB |

Energies

Energy Value Units
SCF Done: -2544.26956682 Eh
Zero-point correction 0.386500 Eh
Thermal correction to Energy 0.422066 Eh
Thermal correction to Enthalpy 0.423010 Eh
Thermal correction to Gibbs Free Energy 0.309179 Eh
Sum of electronic and zero-point Energies -2543.883067 Eh
Sum of electronic and thermal Energies -2543.847501 Eh
Sum of electronic and thermal Enthalpies -2543.846557 Eh
Sum of electronic and thermal Free Energies -2543.960387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0079 2.9889 -1.3256 6.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0907 -273.6536 -250.1184 7.2160 -0.6978 3.9010

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