GENERAL INFO

Title: 000218315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrCl2N2O
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: -1583.48126177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6347 4.1231 0.7019 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7931 -131.4574 -146.7782 8.4747 -4.9403 -7.1427

JOB |

Energies

Energy Value Units
SCF Done: -1583.48127536 Eh
Zero-point correction 0.253037 Eh
Thermal correction to Energy 0.272638 Eh
Thermal correction to Enthalpy 0.273582 Eh
Thermal correction to Gibbs Free Energy 0.198537 Eh
Sum of electronic and zero-point Energies -1583.228238 Eh
Sum of electronic and thermal Energies -1583.208638 Eh
Sum of electronic and thermal Enthalpies -1583.207694 Eh
Sum of electronic and thermal Free Energies -1583.282738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 2.7856 2.9593 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7501 -148.1352 -128.3801 -4.6229 -9.5743 8.1524

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