GENERAL INFO

Title: 000175698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2 O 1
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: -1302.77226985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4130 0.9255 -2.6074 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0151 -131.1800 -132.0878 -14.8420 -0.0265 -4.6233

JOB |

Energies

Energy Value Units
SCF Done: -1302.77217151 Eh
Zero-point correction 0.320329 Eh
Thermal correction to Energy 0.340992 Eh
Thermal correction to Enthalpy 0.341936 Eh
Thermal correction to Gibbs Free Energy 0.268736 Eh
Sum of electronic and zero-point Energies -1302.451843 Eh
Sum of electronic and thermal Energies -1302.431179 Eh
Sum of electronic and thermal Enthalpies -1302.430235 Eh
Sum of electronic and thermal Free Energies -1302.503436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 -0.3233 2.8504 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5550 -130.8443 -131.6901 14.8455 -1.6840 -4.2510

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