GENERAL INFO

Title: 000263315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClNO4
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: -1549.06972515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7150 5.1015 1.3815 5.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5776 -164.4365 -155.2291 -14.5657 7.7960 2.1028

JOB |

Energies

Energy Value Units
SCF Done: -1549.06971800 Eh
Zero-point correction 0.329450 Eh
Thermal correction to Energy 0.352107 Eh
Thermal correction to Enthalpy 0.353052 Eh
Thermal correction to Gibbs Free Energy 0.272977 Eh
Sum of electronic and zero-point Energies -1548.740268 Eh
Sum of electronic and thermal Energies -1548.717611 Eh
Sum of electronic and thermal Enthalpies -1548.716666 Eh
Sum of electronic and thermal Free Energies -1548.796741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 5.0430 1.6882 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9090 -161.2752 -154.9495 -16.2920 7.4004 1.1028

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