GENERAL INFO

Title: 000054673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1322.85019536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4234 1.7877 -0.0833 4.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9165 -126.9087 -129.7379 1.8410 1.8866 2.2447

JOB |

Energies

Energy Value Units
SCF Done: -1322.85026852 Eh
Zero-point correction 0.325058 Eh
Thermal correction to Energy 0.345227 Eh
Thermal correction to Enthalpy 0.346171 Eh
Thermal correction to Gibbs Free Energy 0.271866 Eh
Sum of electronic and zero-point Energies -1322.525211 Eh
Sum of electronic and thermal Energies -1322.505042 Eh
Sum of electronic and thermal Enthalpies -1322.504097 Eh
Sum of electronic and thermal Free Energies -1322.578403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4022 1.8294 0.2146 4.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4547 -128.4265 -128.6060 1.5027 2.4064 2.6185

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