GENERAL INFO

Title: 000123930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 8 Br 4 O 8
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: -1344.44349222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.1384 0.0028 2.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8199 -183.4021 -214.8034 0.0069 3.8959 -0.0321

JOB |

Energies

Energy Value Units
SCF Done: -1344.44348882 Eh
Zero-point correction 0.221943 Eh
Thermal correction to Energy 0.251757 Eh
Thermal correction to Enthalpy 0.252702 Eh
Thermal correction to Gibbs Free Energy 0.151822 Eh
Sum of electronic and zero-point Energies -1344.221546 Eh
Sum of electronic and thermal Energies -1344.191731 Eh
Sum of electronic and thermal Enthalpies -1344.190787 Eh
Sum of electronic and thermal Free Energies -1344.291667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 2.1383 0.0003 2.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7232 -181.1056 -214.9020 0.0004 -3.5505 -0.0025

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