GENERAL INFO

Title: 000217936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClNO3
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: -1475.05383916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 -3.5816 -1.4452 4.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8101 -143.6034 -151.6631 0.8665 2.7075 -5.9643

JOB |

Energies

Energy Value Units
SCF Done: -1475.05383941 Eh
Zero-point correction 0.349284 Eh
Thermal correction to Energy 0.370753 Eh
Thermal correction to Enthalpy 0.371697 Eh
Thermal correction to Gibbs Free Energy 0.298016 Eh
Sum of electronic and zero-point Energies -1474.704555 Eh
Sum of electronic and thermal Energies -1474.683087 Eh
Sum of electronic and thermal Enthalpies -1474.682143 Eh
Sum of electronic and thermal Free Energies -1474.755823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 -4.1872 -0.3715 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7734 -145.7571 -147.7196 -2.2513 1.0197 -7.0480

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