GENERAL INFO

Title: 000233455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13BrO
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: -438.774115789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 1.3570 -2.1695 2.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6303 -72.1621 -74.3785 -1.3374 -3.1755 1.2825

JOB |

Energies

Energy Value Units
SCF Done: -438.774085219 Eh
Zero-point correction 0.203292 Eh
Thermal correction to Energy 0.212589 Eh
Thermal correction to Enthalpy 0.213533 Eh
Thermal correction to Gibbs Free Energy 0.167579 Eh
Sum of electronic and zero-point Energies -438.570793 Eh
Sum of electronic and thermal Energies -438.561496 Eh
Sum of electronic and thermal Enthalpies -438.560552 Eh
Sum of electronic and thermal Free Energies -438.606506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7255 1.2586 -2.0458 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2541 -72.0718 -74.3819 2.4903 -5.6218 1.5842

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