GENERAL INFO

Title: 000020184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 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: -1284.78491765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2774 2.1591 1.9808 5.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9336 -118.3644 -124.8381 -4.1148 -6.2392 -1.1872

JOB |

Energies

Energy Value Units
SCF Done: -1284.78490222 Eh
Zero-point correction 0.316587 Eh
Thermal correction to Energy 0.337776 Eh
Thermal correction to Enthalpy 0.338720 Eh
Thermal correction to Gibbs Free Energy 0.261259 Eh
Sum of electronic and zero-point Energies -1284.468315 Eh
Sum of electronic and thermal Energies -1284.447127 Eh
Sum of electronic and thermal Enthalpies -1284.446182 Eh
Sum of electronic and thermal Free Energies -1284.523643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2262 2.5571 -1.5756 5.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5403 -119.5139 -123.7481 5.5974 -5.4824 2.3962

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