GENERAL INFO

Title: 000280294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br2O4
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: -869.625211109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3276 -0.0709 1.5543 2.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1474 -130.8670 -134.7156 -3.7821 3.0653 -3.5862

JOB |

Energies

Energy Value Units
SCF Done: -869.625215264 Eh
Zero-point correction 0.270935 Eh
Thermal correction to Energy 0.293294 Eh
Thermal correction to Enthalpy 0.294238 Eh
Thermal correction to Gibbs Free Energy 0.212984 Eh
Sum of electronic and zero-point Energies -869.354281 Eh
Sum of electronic and thermal Energies -869.331921 Eh
Sum of electronic and thermal Enthalpies -869.330977 Eh
Sum of electronic and thermal Free Energies -869.412231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0405 1.0578 1.5986 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7659 -137.0066 -129.6853 2.4230 0.0263 -1.1053

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