GENERAL INFO

Title: 000170675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 4 O 4
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: -816.705006828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3822 0.6438 -2.7736 3.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8850 -145.5321 -163.1256 1.8567 -2.9750 -4.5966

JOB |

Energies

Energy Value Units
SCF Done: -816.704998823 Eh
Zero-point correction 0.194394 Eh
Thermal correction to Energy 0.216386 Eh
Thermal correction to Enthalpy 0.217330 Eh
Thermal correction to Gibbs Free Energy 0.138021 Eh
Sum of electronic and zero-point Energies -816.510604 Eh
Sum of electronic and thermal Energies -816.488613 Eh
Sum of electronic and thermal Enthalpies -816.487669 Eh
Sum of electronic and thermal Free Energies -816.566978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3370 1.4096 -2.5171 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8186 -144.2670 -164.3380 4.6106 -6.7160 1.8255

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