GENERAL INFO

Title: 000135256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70135
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: -1207.75831720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9462 1.0324 -1.4540 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2048 -175.4260 -177.5532 -1.5166 9.0989 6.6596

JOB |

Energies

Energy Value Units
SCF Done: -1207.75835853 Eh
Zero-point correction 0.493722 Eh
Thermal correction to Energy 0.521798 Eh
Thermal correction to Enthalpy 0.522742 Eh
Thermal correction to Gibbs Free Energy 0.432005 Eh
Sum of electronic and zero-point Energies -1207.264636 Eh
Sum of electronic and thermal Energies -1207.236561 Eh
Sum of electronic and thermal Enthalpies -1207.235617 Eh
Sum of electronic and thermal Free Energies -1207.326354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0420 0.1627 -1.5475 4.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3148 -177.8070 -177.8507 -14.7607 7.9442 7.5390

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