GENERAL INFO

Title: 000178339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 Cl 2 N 2 O 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: -1468.05491111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1113 -0.0490 -3.5437 6.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4311 -112.0154 -111.0077 -2.5829 -4.6451 -1.8906

JOB |

Energies

Energy Value Units
SCF Done: -1468.05488248 Eh
Zero-point correction 0.210987 Eh
Thermal correction to Energy 0.228520 Eh
Thermal correction to Enthalpy 0.229464 Eh
Thermal correction to Gibbs Free Energy 0.160021 Eh
Sum of electronic and zero-point Energies -1467.843895 Eh
Sum of electronic and thermal Energies -1467.826363 Eh
Sum of electronic and thermal Enthalpies -1467.825418 Eh
Sum of electronic and thermal Free Energies -1467.894862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1840 0.3285 3.4212 6.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1396 -111.8201 -111.0273 0.7302 -2.6758 0.8448

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