GENERAL INFO

Title: 000046438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 1 O 3
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: -511.775505866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4836 -0.0140 -0.9719 3.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8558 -75.2802 -77.6922 -1.1652 -2.1924 4.0064

JOB |

Energies

Energy Value Units
SCF Done: -511.775526616 Eh
Zero-point correction 0.170728 Eh
Thermal correction to Energy 0.184240 Eh
Thermal correction to Enthalpy 0.185185 Eh
Thermal correction to Gibbs Free Energy 0.127395 Eh
Sum of electronic and zero-point Energies -511.604798 Eh
Sum of electronic and thermal Energies -511.591286 Eh
Sum of electronic and thermal Enthalpies -511.590342 Eh
Sum of electronic and thermal Free Energies -511.648131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2319 -0.7475 -1.4408 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9370 -75.4872 -77.6940 -2.7053 -0.1416 -4.4793

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