GENERAL INFO

Title: 000043434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 Br 1 Cl 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1534.39419186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5613 6.6015 -0.1293 18.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1867 -142.9612 -166.7106 -37.2755 2.2383 -7.9207

JOB |

Energies

Energy Value Units
SCF Done: -1534.39405374 Eh
Zero-point correction 0.495019 Eh
Thermal correction to Energy 0.524152 Eh
Thermal correction to Enthalpy 0.525096 Eh
Thermal correction to Gibbs Free Energy 0.431772 Eh
Sum of electronic and zero-point Energies -1533.899035 Eh
Sum of electronic and thermal Energies -1533.869902 Eh
Sum of electronic and thermal Enthalpies -1533.868958 Eh
Sum of electronic and thermal Free Energies -1533.962282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9535 -9.3269 0.7589 16.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1260 -128.7445 -168.5251 44.0059 -3.5722 -7.3210

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