GENERAL INFO

Title: 000187299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16Br2O4
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: -755.436259184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 -1.2573 2.0111 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4611 -119.4125 -125.8729 -20.5826 -7.6345 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -755.436226875 Eh
Zero-point correction 0.253108 Eh
Thermal correction to Energy 0.273649 Eh
Thermal correction to Enthalpy 0.274593 Eh
Thermal correction to Gibbs Free Energy 0.198499 Eh
Sum of electronic and zero-point Energies -755.183118 Eh
Sum of electronic and thermal Energies -755.162578 Eh
Sum of electronic and thermal Enthalpies -755.161634 Eh
Sum of electronic and thermal Free Energies -755.237727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 1.1181 -2.1755 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7470 -119.4290 -116.0704 12.2026 14.4959 6.2625

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