GENERAL INFO

Title: 000161972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -901.660181119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 -0.2956 -0.0093 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4622 -143.0639 -140.3936 16.2408 -1.4228 -8.9130

JOB |

Energies

Energy Value Units
SCF Done: -901.660174305 Eh
Zero-point correction 0.396972 Eh
Thermal correction to Energy 0.417824 Eh
Thermal correction to Enthalpy 0.418768 Eh
Thermal correction to Gibbs Free Energy 0.347749 Eh
Sum of electronic and zero-point Energies -901.263202 Eh
Sum of electronic and thermal Energies -901.242351 Eh
Sum of electronic and thermal Enthalpies -901.241406 Eh
Sum of electronic and thermal Free Energies -901.312426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2225 0.5362 -0.0207 2.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9212 -145.2069 -136.1773 -9.2593 6.6534 -7.3285

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