GENERAL INFO

Title: 000160258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1207.75828251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8783 0.8558 -2.3123 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3480 -172.0454 -178.1584 11.6208 22.6313 7.1552

JOB |

Energies

Energy Value Units
SCF Done: -1207.75828598 Eh
Zero-point correction 0.493528 Eh
Thermal correction to Energy 0.521694 Eh
Thermal correction to Enthalpy 0.522639 Eh
Thermal correction to Gibbs Free Energy 0.432345 Eh
Sum of electronic and zero-point Energies -1207.264758 Eh
Sum of electronic and thermal Energies -1207.236592 Eh
Sum of electronic and thermal Enthalpies -1207.235647 Eh
Sum of electronic and thermal Free Energies -1207.325941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -0.9815 -2.2290 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9190 -181.7422 -176.4780 -23.8901 18.0729 17.4533

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