GENERAL INFO

Title: 000259758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.60773832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 0.6578 0.0002 3.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4216 -101.5088 -117.0886 -2.0614 -0.0024 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1166.60775120 Eh
Zero-point correction 0.206162 Eh
Thermal correction to Energy 0.220460 Eh
Thermal correction to Enthalpy 0.221404 Eh
Thermal correction to Gibbs Free Energy 0.162669 Eh
Sum of electronic and zero-point Energies -1166.401590 Eh
Sum of electronic and thermal Energies -1166.387291 Eh
Sum of electronic and thermal Enthalpies -1166.386347 Eh
Sum of electronic and thermal Free Energies -1166.445082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1626 -0.7683 -0.0002 3.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6114 -101.5132 -117.0890 2.0152 0.0024 -0.0012

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