GENERAL INFO

Title: 000066401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -862.418985688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 -1.3919 -0.2247 1.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5462 -133.3100 -136.5879 -6.6133 -2.9668 5.3150

JOB |

Energies

Energy Value Units
SCF Done: -862.418907740 Eh
Zero-point correction 0.369725 Eh
Thermal correction to Energy 0.389215 Eh
Thermal correction to Enthalpy 0.390159 Eh
Thermal correction to Gibbs Free Energy 0.321911 Eh
Sum of electronic and zero-point Energies -862.049183 Eh
Sum of electronic and thermal Energies -862.029693 Eh
Sum of electronic and thermal Enthalpies -862.028749 Eh
Sum of electronic and thermal Free Energies -862.096997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4636 1.2244 -0.3856 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6402 -135.1873 -135.5183 -8.4875 3.9849 -5.3808

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