GENERAL INFO

Title: 000067103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 O 1
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: -863.311545700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 0.7344 2.1597 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1432 -128.8989 -145.7240 -9.8896 13.2090 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -863.311591107 Eh
Zero-point correction 0.374703 Eh
Thermal correction to Energy 0.395046 Eh
Thermal correction to Enthalpy 0.395990 Eh
Thermal correction to Gibbs Free Energy 0.326563 Eh
Sum of electronic and zero-point Energies -862.936888 Eh
Sum of electronic and thermal Energies -862.916545 Eh
Sum of electronic and thermal Enthalpies -862.915601 Eh
Sum of electronic and thermal Free Energies -862.985028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6582 -0.5282 2.1642 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0880 -128.8989 -141.8702 -11.3581 -10.5014 -0.7385

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