GENERAL INFO

Title: 000180987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Br 1 O 4
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: -1279.04206185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 0.2807 -0.1238 0.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9319 -154.5714 -194.9703 18.5951 0.4862 2.0748

JOB |

Energies

Energy Value Units
SCF Done: -1279.04194066 Eh
Zero-point correction 0.412746 Eh
Thermal correction to Energy 0.440766 Eh
Thermal correction to Enthalpy 0.441710 Eh
Thermal correction to Gibbs Free Energy 0.348889 Eh
Sum of electronic and zero-point Energies -1278.629194 Eh
Sum of electronic and thermal Energies -1278.601174 Eh
Sum of electronic and thermal Enthalpies -1278.600230 Eh
Sum of electronic and thermal Free Energies -1278.693051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3951 -0.1921 -0.1545 0.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5391 -162.0783 -194.7252 20.6930 2.4512 2.9760

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