GENERAL INFO

Title: 000230185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Br2O4
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: -870.805404552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2267 1.6291 -0.6138 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8251 -141.5260 -143.2581 -3.8581 -5.9818 4.5845

JOB |

Energies

Energy Value Units
SCF Done: -870.805422114 Eh
Zero-point correction 0.294625 Eh
Thermal correction to Energy 0.316094 Eh
Thermal correction to Enthalpy 0.317038 Eh
Thermal correction to Gibbs Free Energy 0.239175 Eh
Sum of electronic and zero-point Energies -870.510797 Eh
Sum of electronic and thermal Energies -870.489328 Eh
Sum of electronic and thermal Enthalpies -870.488384 Eh
Sum of electronic and thermal Free Energies -870.566247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6137 -1.0736 -0.0160 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2831 -142.1056 -139.6525 -4.4583 10.0658 2.3603

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