GENERAL INFO

Title: 000061972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 4 O 2
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: -1014.80758986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0567 -0.0031 0.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2691 -177.0283 -202.6737 -0.1008 15.1327 0.0704

JOB |

Energies

Energy Value Units
SCF Done: -1014.80756655 Eh
Zero-point correction 0.346763 Eh
Thermal correction to Energy 0.376781 Eh
Thermal correction to Enthalpy 0.377725 Eh
Thermal correction to Gibbs Free Energy 0.277617 Eh
Sum of electronic and zero-point Energies -1014.460803 Eh
Sum of electronic and thermal Energies -1014.430786 Eh
Sum of electronic and thermal Enthalpies -1014.429841 Eh
Sum of electronic and thermal Free Energies -1014.529950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0565 -0.0030 0.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0574 -177.0372 -203.8847 -0.0007 15.2274 0.0237

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