GENERAL INFO

Title: 000292875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191033
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: -1125.29035868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7934 3.6547 0.3764 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4170 -114.1594 -126.3453 -8.9872 -0.9488 1.3964

JOB |

Energies

Energy Value Units
SCF Done: -1125.29042001 Eh
Zero-point correction 0.200684 Eh
Thermal correction to Energy 0.216828 Eh
Thermal correction to Enthalpy 0.217772 Eh
Thermal correction to Gibbs Free Energy 0.152788 Eh
Sum of electronic and zero-point Energies -1125.089736 Eh
Sum of electronic and thermal Energies -1125.073592 Eh
Sum of electronic and thermal Enthalpies -1125.072648 Eh
Sum of electronic and thermal Free Energies -1125.137632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 3.7266 0.0157 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5260 -111.9992 -126.5034 4.9920 -0.0157 0.0090

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