GENERAL INFO

Title: 000245225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30Br2O3
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: -1145.37178113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4334 -1.4325 2.9477 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4997 -194.4330 -190.1647 -0.9413 -6.0582 13.7654

JOB |

Energies

Energy Value Units
SCF Done: -1145.37171939 Eh
Zero-point correction 0.478836 Eh
Thermal correction to Energy 0.507857 Eh
Thermal correction to Enthalpy 0.508801 Eh
Thermal correction to Gibbs Free Energy 0.415642 Eh
Sum of electronic and zero-point Energies -1144.892883 Eh
Sum of electronic and thermal Energies -1144.863862 Eh
Sum of electronic and thermal Enthalpies -1144.862918 Eh
Sum of electronic and thermal Free Energies -1144.956077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8569 -2.8296 2.9448 6.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4875 -199.4823 -188.6213 1.5103 -1.4360 15.6983

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