GENERAL INFO

Title: 000002264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 3 O 3
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: -1508.36690189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7505 -1.6423 1.7546 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7295 -158.1037 -150.8215 -16.5024 -2.0192 -1.8901

JOB |

Energies

Energy Value Units
SCF Done: -1508.36680844 Eh
Zero-point correction 0.351576 Eh
Thermal correction to Energy 0.372224 Eh
Thermal correction to Enthalpy 0.373168 Eh
Thermal correction to Gibbs Free Energy 0.300775 Eh
Sum of electronic and zero-point Energies -1508.015232 Eh
Sum of electronic and thermal Energies -1507.994585 Eh
Sum of electronic and thermal Enthalpies -1507.993640 Eh
Sum of electronic and thermal Free Energies -1508.066034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6122 1.3230 2.0524 2.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9417 -161.8303 -150.4108 -15.1579 -1.0465 -0.4478

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