GENERAL INFO

Title: 000211115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2
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: -1375.57052901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1713 -4.5511 -1.8148 4.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2939 -160.4551 -126.4778 -13.0101 -1.7715 0.3215

JOB |

Energies

Energy Value Units
SCF Done: -1375.57052900 Eh
Zero-point correction 0.282599 Eh
Thermal correction to Energy 0.301814 Eh
Thermal correction to Enthalpy 0.302758 Eh
Thermal correction to Gibbs Free Energy 0.233542 Eh
Sum of electronic and zero-point Energies -1375.287930 Eh
Sum of electronic and thermal Energies -1375.268715 Eh
Sum of electronic and thermal Enthalpies -1375.267771 Eh
Sum of electronic and thermal Free Energies -1375.336987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 4.3774 2.1984 4.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6711 -159.8216 -126.4112 15.6184 2.9997 -2.4987

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