GENERAL INFO

Title: 000243987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31BrO5
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: -1282.90468132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3569 -0.3168 -1.2004 5.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3261 -178.0003 -192.1648 -23.3342 -27.8458 -5.4492

JOB |

Energies

Energy Value Units
SCF Done: -1282.90456566 Eh
Zero-point correction 0.497492 Eh
Thermal correction to Energy 0.526415 Eh
Thermal correction to Enthalpy 0.527359 Eh
Thermal correction to Gibbs Free Energy 0.437823 Eh
Sum of electronic and zero-point Energies -1282.407073 Eh
Sum of electronic and thermal Energies -1282.378150 Eh
Sum of electronic and thermal Enthalpies -1282.377206 Eh
Sum of electronic and thermal Free Energies -1282.466743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4024 0.2682 0.9907 5.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0142 -172.6162 -187.8164 25.5760 -22.0223 4.7583

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