GENERAL INFO

Title: 000093172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 1 Cl 1
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: -1203.61724985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 3.7258 1.5409 4.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3886 -129.9989 -144.7774 0.2506 -4.6209 -8.0677

JOB |

Energies

Energy Value Units
SCF Done: -1203.61724480 Eh
Zero-point correction 0.246307 Eh
Thermal correction to Energy 0.262839 Eh
Thermal correction to Enthalpy 0.263783 Eh
Thermal correction to Gibbs Free Energy 0.200141 Eh
Sum of electronic and zero-point Energies -1203.370938 Eh
Sum of electronic and thermal Energies -1203.354406 Eh
Sum of electronic and thermal Enthalpies -1203.353462 Eh
Sum of electronic and thermal Free Energies -1203.417104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 3.9701 1.1428 4.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9991 -126.3950 -142.3471 -0.1053 -6.3301 -7.3524

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