GENERAL INFO

Title: 000095412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Br 2 O 4
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: -756.716135279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4447 -2.1695 0.8242 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2890 -113.0519 -115.9004 0.9859 13.9770 4.4310

JOB |

Energies

Energy Value Units
SCF Done: -756.716148186 Eh
Zero-point correction 0.277238 Eh
Thermal correction to Energy 0.298716 Eh
Thermal correction to Enthalpy 0.299660 Eh
Thermal correction to Gibbs Free Energy 0.219419 Eh
Sum of electronic and zero-point Energies -756.438911 Eh
Sum of electronic and thermal Energies -756.417432 Eh
Sum of electronic and thermal Enthalpies -756.416488 Eh
Sum of electronic and thermal Free Energies -756.496729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7715 1.9131 -0.1365 3.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6025 -111.2307 -122.1236 0.4603 -13.3718 5.4719

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