GENERAL INFO

Title: 000183199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1240.49709247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6660 0.1984 -0.0001 0.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1002 -129.4017 -149.9156 -14.4959 -0.0008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1240.49723239 Eh
Zero-point correction 0.231184 Eh
Thermal correction to Energy 0.247047 Eh
Thermal correction to Enthalpy 0.247991 Eh
Thermal correction to Gibbs Free Energy 0.187142 Eh
Sum of electronic and zero-point Energies -1240.266049 Eh
Sum of electronic and thermal Energies -1240.250186 Eh
Sum of electronic and thermal Enthalpies -1240.249242 Eh
Sum of electronic and thermal Free Energies -1240.310091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5762 -0.3887 0.0001 0.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6940 -121.1351 -149.9205 12.1929 0.0003 0.0011

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