GENERAL INFO

Title: 000244218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Br2Cl2O
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: -1598.65541521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7845 -1.4517 0.4877 2.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3772 -161.7542 -140.4960 -0.0458 5.4921 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1598.65546529 Eh
Zero-point correction 0.204309 Eh
Thermal correction to Energy 0.223567 Eh
Thermal correction to Enthalpy 0.224511 Eh
Thermal correction to Gibbs Free Energy 0.151250 Eh
Sum of electronic and zero-point Energies -1598.451156 Eh
Sum of electronic and thermal Energies -1598.431898 Eh
Sum of electronic and thermal Enthalpies -1598.430954 Eh
Sum of electronic and thermal Free Energies -1598.504215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5070 -1.6415 -0.7487 2.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1559 -162.8129 -140.6567 -0.1290 4.8990 -2.5307

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