GENERAL INFO

Title: 000147427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 2 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: -950.083651921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -1.6729 -1.0160 2.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6619 -147.0485 -163.5322 -1.8883 2.4093 -3.5379

JOB |

Energies

Energy Value Units
SCF Done: -950.083629882 Eh
Zero-point correction 0.342134 Eh
Thermal correction to Energy 0.366344 Eh
Thermal correction to Enthalpy 0.367289 Eh
Thermal correction to Gibbs Free Energy 0.282332 Eh
Sum of electronic and zero-point Energies -949.741496 Eh
Sum of electronic and thermal Energies -949.717286 Eh
Sum of electronic and thermal Enthalpies -949.716341 Eh
Sum of electronic and thermal Free Energies -949.801298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4290 -1.6852 -1.1127 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3348 -145.3674 -163.5174 -1.4913 2.7432 -1.4544

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