GENERAL INFO

Title: 000052012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 2 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1610.31383222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0209 2.5800 -0.7609 16.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4788 -104.5907 -114.7987 -6.5074 2.5666 1.6998

JOB |

Energies

Energy Value Units
SCF Done: -1610.31373718 Eh
Zero-point correction 0.303040 Eh
Thermal correction to Energy 0.321797 Eh
Thermal correction to Enthalpy 0.322741 Eh
Thermal correction to Gibbs Free Energy 0.255255 Eh
Sum of electronic and zero-point Energies -1610.010698 Eh
Sum of electronic and thermal Energies -1609.991940 Eh
Sum of electronic and thermal Enthalpies -1609.990996 Eh
Sum of electronic and thermal Free Energies -1610.058483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1506 2.8284 0.6632 18.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1618 -104.1152 -115.1880 8.5299 2.1089 -0.5410

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