GENERAL INFO

Title: 000275510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H8Br4O5
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: -1195.09037879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0591 -9.3459 0.0238 9.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3003 -210.7971 -195.4285 22.2545 -2.2644 -4.4670

JOB |

Energies

Energy Value Units
SCF Done: -1195.09038015 Eh
Zero-point correction 0.223469 Eh
Thermal correction to Energy 0.250130 Eh
Thermal correction to Enthalpy 0.251075 Eh
Thermal correction to Gibbs Free Energy 0.161731 Eh
Sum of electronic and zero-point Energies -1194.866912 Eh
Sum of electronic and thermal Energies -1194.840250 Eh
Sum of electronic and thermal Enthalpies -1194.839306 Eh
Sum of electronic and thermal Free Energies -1194.928649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8195 -3.4576 8.3755 9.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1440 -202.4310 -201.2336 12.4826 -32.3577 9.3828

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