GENERAL INFO

Title: 000237083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Br4O
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: -781.562226236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0937 -0.4186 -1.8709 1.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9386 -160.4671 -172.6262 3.6893 -2.0571 1.7572

JOB |

Energies

Energy Value Units
SCF Done: -781.562216219 Eh
Zero-point correction 0.215536 Eh
Thermal correction to Energy 0.236270 Eh
Thermal correction to Enthalpy 0.237214 Eh
Thermal correction to Gibbs Free Energy 0.159250 Eh
Sum of electronic and zero-point Energies -781.346680 Eh
Sum of electronic and thermal Energies -781.325946 Eh
Sum of electronic and thermal Enthalpies -781.325002 Eh
Sum of electronic and thermal Free Energies -781.402966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 -0.4549 -1.8622 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0112 -163.9404 -168.4062 4.0861 0.2586 -5.3929

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