GENERAL INFO

Title: 000127024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 2 N 1 O 2
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: -1705.90669179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2063 -1.1156 2.8065 5.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4868 -126.7303 -132.1827 9.9347 -0.0337 7.7968

JOB |

Energies

Energy Value Units
SCF Done: -1705.90671163 Eh
Zero-point correction 0.292134 Eh
Thermal correction to Energy 0.310794 Eh
Thermal correction to Enthalpy 0.311738 Eh
Thermal correction to Gibbs Free Energy 0.243445 Eh
Sum of electronic and zero-point Energies -1705.614577 Eh
Sum of electronic and thermal Energies -1705.595918 Eh
Sum of electronic and thermal Enthalpies -1705.594973 Eh
Sum of electronic and thermal Free Energies -1705.663266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2299 -0.9408 -2.8336 5.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2416 -125.6638 -132.8004 -10.1568 -2.1697 -7.3983

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