GENERAL INFO

Title: 000020113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1089.03194752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.2891 -0.0007 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3991 -176.8316 -200.9069 0.0311 4.5765 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1089.03190371 Eh
Zero-point correction 0.346789 Eh
Thermal correction to Energy 0.376839 Eh
Thermal correction to Enthalpy 0.377784 Eh
Thermal correction to Gibbs Free Energy 0.278681 Eh
Sum of electronic and zero-point Energies -1088.685115 Eh
Sum of electronic and thermal Energies -1088.655064 Eh
Sum of electronic and thermal Enthalpies -1088.654120 Eh
Sum of electronic and thermal Free Energies -1088.753223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.2890 -0.0016 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7011 -176.3051 -200.6031 -0.0240 1.6761 0.0008

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