GENERAL INFO

Title: 000187037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19BrO4
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: -1162.58930239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 -0.4465 -4.7554 4.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2951 -149.2491 -176.5732 -1.4464 10.6362 -0.5604

JOB |

Energies

Energy Value Units
SCF Done: -1162.58938625 Eh
Zero-point correction 0.353504 Eh
Thermal correction to Energy 0.377849 Eh
Thermal correction to Enthalpy 0.378793 Eh
Thermal correction to Gibbs Free Energy 0.297818 Eh
Sum of electronic and zero-point Energies -1162.235882 Eh
Sum of electronic and thermal Energies -1162.211537 Eh
Sum of electronic and thermal Enthalpies -1162.210593 Eh
Sum of electronic and thermal Free Energies -1162.291568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 1.8575 -4.4002 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4413 -150.8210 -172.1487 1.1273 -10.0074 6.7431

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