GENERAL INFO

Title: 000122490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Br 1 O 2
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: -516.336729855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3404 0.6130 0.0876 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2229 -89.1761 -81.6332 -9.5096 -0.2066 -0.4306

JOB |

Energies

Energy Value Units
SCF Done: -516.336710775 Eh
Zero-point correction 0.245870 Eh
Thermal correction to Energy 0.261583 Eh
Thermal correction to Enthalpy 0.262528 Eh
Thermal correction to Gibbs Free Energy 0.197782 Eh
Sum of electronic and zero-point Energies -516.090841 Eh
Sum of electronic and thermal Energies -516.075127 Eh
Sum of electronic and thermal Enthalpies -516.074183 Eh
Sum of electronic and thermal Free Energies -516.138929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3199 -0.7169 0.0744 3.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6424 -88.7712 -81.6119 -9.9585 -0.0556 0.1361

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