GENERAL INFO

Title: 000230154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Br2O3
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: -795.680587537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9679 -1.2591 0.3003 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0702 -131.1699 -131.9719 4.1225 9.5395 2.4666

JOB |

Energies

Energy Value Units
SCF Done: -795.680469359 Eh
Zero-point correction 0.291078 Eh
Thermal correction to Energy 0.312017 Eh
Thermal correction to Enthalpy 0.312961 Eh
Thermal correction to Gibbs Free Energy 0.236140 Eh
Sum of electronic and zero-point Energies -795.389391 Eh
Sum of electronic and thermal Energies -795.368452 Eh
Sum of electronic and thermal Enthalpies -795.367508 Eh
Sum of electronic and thermal Free Energies -795.444329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1169 0.5548 -0.3978 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0058 -132.1570 -127.5701 3.0282 -9.6482 3.6430

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