GENERAL INFO

Title: 000293261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Br2O4
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: -1096.74559078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0052 2.4069 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0214 -179.3301 -161.8740 10.7968 0.0283 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -1096.74556169 Eh
Zero-point correction 0.284051 Eh
Thermal correction to Energy 0.308443 Eh
Thermal correction to Enthalpy 0.309387 Eh
Thermal correction to Gibbs Free Energy 0.226661 Eh
Sum of electronic and zero-point Energies -1096.461510 Eh
Sum of electronic and thermal Energies -1096.437119 Eh
Sum of electronic and thermal Enthalpies -1096.436174 Eh
Sum of electronic and thermal Free Energies -1096.518901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 -2.4071 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2630 -177.0825 -162.7023 -16.6926 0.0027 0.0017

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