GENERAL INFO

Title: 000292874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrClO
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: -1125.29116329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2142 1.7160 -0.2739 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0521 -116.1560 -126.2136 -2.8633 0.6058 -1.6761

JOB |

Energies

Energy Value Units
SCF Done: -1125.29112578 Eh
Zero-point correction 0.200710 Eh
Thermal correction to Energy 0.216873 Eh
Thermal correction to Enthalpy 0.217817 Eh
Thermal correction to Gibbs Free Energy 0.151446 Eh
Sum of electronic and zero-point Energies -1125.090416 Eh
Sum of electronic and thermal Energies -1125.074253 Eh
Sum of electronic and thermal Enthalpies -1125.073309 Eh
Sum of electronic and thermal Free Energies -1125.139680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2720 -1.6962 0.0000 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3356 -116.6824 -126.4830 4.2404 -0.1433 -0.1080

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