GENERAL INFO

Title: 000180355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109560
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: -1284.84272885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6566 -2.7333 0.0173 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2761 -138.5464 -117.7629 -11.5736 3.2691 1.6663

JOB |

Energies

Energy Value Units
SCF Done: -1284.84266860 Eh
Zero-point correction 0.319134 Eh
Thermal correction to Energy 0.338945 Eh
Thermal correction to Enthalpy 0.339889 Eh
Thermal correction to Gibbs Free Energy 0.269901 Eh
Sum of electronic and zero-point Energies -1284.523534 Eh
Sum of electronic and thermal Energies -1284.503724 Eh
Sum of electronic and thermal Enthalpies -1284.502780 Eh
Sum of electronic and thermal Free Energies -1284.572768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9290 -2.4141 -0.3496 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7193 -140.0240 -117.7391 -8.6251 1.9451 -1.0212

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