GENERAL INFO

Title: 000291047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO3
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: -473.689533145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 -4.1023 -3.0973 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0481 -68.6917 -71.2499 2.0446 1.5358 -4.5831

JOB |

Energies

Energy Value Units
SCF Done: -473.689529867 Eh
Zero-point correction 0.164415 Eh
Thermal correction to Energy 0.177243 Eh
Thermal correction to Enthalpy 0.178187 Eh
Thermal correction to Gibbs Free Energy 0.123485 Eh
Sum of electronic and zero-point Energies -473.525115 Eh
Sum of electronic and thermal Energies -473.512287 Eh
Sum of electronic and thermal Enthalpies -473.511343 Eh
Sum of electronic and thermal Free Energies -473.566045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6140 3.4465 2.8493 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9215 -65.1508 -70.3765 1.2248 0.1382 -3.5712

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