GENERAL INFO

Title: 000226183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19BrClNO
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: -1261.43546275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7869 -1.7440 1.0905 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6616 -144.3366 -140.1697 4.2007 -3.7648 1.9886

JOB |

Energies

Energy Value Units
SCF Done: -1261.43545368 Eh
Zero-point correction 0.316653 Eh
Thermal correction to Energy 0.338428 Eh
Thermal correction to Enthalpy 0.339372 Eh
Thermal correction to Gibbs Free Energy 0.260554 Eh
Sum of electronic and zero-point Energies -1261.118801 Eh
Sum of electronic and thermal Energies -1261.097026 Eh
Sum of electronic and thermal Enthalpies -1261.096082 Eh
Sum of electronic and thermal Free Energies -1261.174899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6820 -1.9292 -0.9322 2.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1533 -142.8758 -139.6970 -3.7395 -2.4162 -0.8090

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