GENERAL INFO

Title: 000232066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Br2O2
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: -643.249352155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1522 -0.0006 1.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1367 -114.9314 -116.8057 -0.0040 -0.1725 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -643.249352132 Eh
Zero-point correction 0.254965 Eh
Thermal correction to Energy 0.272913 Eh
Thermal correction to Enthalpy 0.273857 Eh
Thermal correction to Gibbs Free Energy 0.202704 Eh
Sum of electronic and zero-point Energies -642.994387 Eh
Sum of electronic and thermal Energies -642.976439 Eh
Sum of electronic and thermal Enthalpies -642.975495 Eh
Sum of electronic and thermal Free Energies -643.046648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1522 0.0001 1.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1375 -117.2299 -116.8049 0.0000 -0.0074 -0.0007

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