GENERAL INFO

Title: 000196884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 13 Br 4 Cl 1 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: -1998.66979903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8459 -0.8372 -2.8415 3.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3611 -233.9737 -280.8667 -14.0119 3.4407 -12.9237

JOB |

Energies

Energy Value Units
SCF Done: -1998.66984503 Eh
Zero-point correction 0.316208 Eh
Thermal correction to Energy 0.352416 Eh
Thermal correction to Enthalpy 0.353360 Eh
Thermal correction to Gibbs Free Energy 0.238293 Eh
Sum of electronic and zero-point Energies -1998.353638 Eh
Sum of electronic and thermal Energies -1998.317429 Eh
Sum of electronic and thermal Enthalpies -1998.316485 Eh
Sum of electronic and thermal Free Energies -1998.431552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8891 -0.5477 -2.8842 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0506 -230.8090 -282.2006 -15.5969 1.9534 -12.2153

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