GENERAL INFO

Title: 000237146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrClNO
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: -1297.16377035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6143 1.4741 -0.0642 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0893 -146.3712 -148.0528 3.8134 3.0746 4.5273

JOB |

Energies

Energy Value Units
SCF Done: -1297.16379406 Eh
Zero-point correction 0.279639 Eh
Thermal correction to Energy 0.299768 Eh
Thermal correction to Enthalpy 0.300712 Eh
Thermal correction to Gibbs Free Energy 0.228138 Eh
Sum of electronic and zero-point Energies -1296.884155 Eh
Sum of electronic and thermal Energies -1296.864026 Eh
Sum of electronic and thermal Enthalpies -1296.863082 Eh
Sum of electronic and thermal Free Energies -1296.935656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5760 -1.4685 -0.2575 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8332 -143.9438 -148.7012 -6.5898 -5.8880 -0.9575

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