GENERAL INFO

Title: 000239421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Br2O
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: -756.041668034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 0.8120 1.8896 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3534 -127.3320 -139.1658 13.0420 10.3805 0.9695

JOB |

Energies

Energy Value Units
SCF Done: -756.041696653 Eh
Zero-point correction 0.236026 Eh
Thermal correction to Energy 0.253575 Eh
Thermal correction to Enthalpy 0.254519 Eh
Thermal correction to Gibbs Free Energy 0.187585 Eh
Sum of electronic and zero-point Energies -755.805671 Eh
Sum of electronic and thermal Energies -755.788122 Eh
Sum of electronic and thermal Enthalpies -755.787177 Eh
Sum of electronic and thermal Free Energies -755.854112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1666 -0.4321 1.9324 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7730 -125.6169 -137.2566 11.1840 -11.5328 -3.4525

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