GENERAL INFO

Title: 000285107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO2
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: -398.587968362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 1.3901 1.1870 1.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8178 -64.5476 -69.5489 -0.9855 8.2253 1.8613

JOB |

Energies

Energy Value Units
SCF Done: -398.587933319 Eh
Zero-point correction 0.160815 Eh
Thermal correction to Energy 0.171549 Eh
Thermal correction to Enthalpy 0.172494 Eh
Thermal correction to Gibbs Free Energy 0.122905 Eh
Sum of electronic and zero-point Energies -398.427118 Eh
Sum of electronic and thermal Energies -398.416384 Eh
Sum of electronic and thermal Enthalpies -398.415440 Eh
Sum of electronic and thermal Free Energies -398.465028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 1.4904 0.9258 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5864 -60.3133 -66.3495 -7.6271 5.0975 1.6911

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