GENERAL INFO

Title: 000033188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1050.18043909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6998 -1.7444 1.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7650 -119.3807 -120.4469 -0.0022 0.0025 7.3166

JOB |

Energies

Energy Value Units
SCF Done: -1050.18042054 Eh
Zero-point correction 0.200389 Eh
Thermal correction to Energy 0.214104 Eh
Thermal correction to Enthalpy 0.215048 Eh
Thermal correction to Gibbs Free Energy 0.158090 Eh
Sum of electronic and zero-point Energies -1049.980031 Eh
Sum of electronic and thermal Energies -1049.966316 Eh
Sum of electronic and thermal Enthalpies -1049.965372 Eh
Sum of electronic and thermal Free Energies -1050.022330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 0.0004 1.6634 1.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9337 -93.7670 -118.4841 0.0006 6.2474 0.0010

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