GENERAL INFO

Title: 000028936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 O 3
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: -908.696097637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0733 3.3852 -1.4742 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3548 -148.4134 -143.8179 -12.0454 6.8986 -4.7150

JOB |

Energies

Energy Value Units
SCF Done: -908.696088919 Eh
Zero-point correction 0.284836 Eh
Thermal correction to Energy 0.307060 Eh
Thermal correction to Enthalpy 0.308004 Eh
Thermal correction to Gibbs Free Energy 0.228560 Eh
Sum of electronic and zero-point Energies -908.411253 Eh
Sum of electronic and thermal Energies -908.389029 Eh
Sum of electronic and thermal Enthalpies -908.388084 Eh
Sum of electronic and thermal Free Energies -908.467529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 3.6669 -2.0589 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5847 -140.6216 -141.1793 -6.1769 -1.1971 -9.7971

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