GENERAL INFO

Title: 000121526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1649.18375750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 3.2596 2.0694 4.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1301 -135.2053 -133.2684 0.4211 -11.7256 1.9451

JOB |

Energies

Energy Value Units
SCF Done: -1649.18374115 Eh
Zero-point correction 0.317708 Eh
Thermal correction to Energy 0.338655 Eh
Thermal correction to Enthalpy 0.339599 Eh
Thermal correction to Gibbs Free Energy 0.264683 Eh
Sum of electronic and zero-point Energies -1648.866034 Eh
Sum of electronic and thermal Energies -1648.845086 Eh
Sum of electronic and thermal Enthalpies -1648.844142 Eh
Sum of electronic and thermal Free Energies -1648.919058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0290 -3.6831 -1.6148 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1530 -133.4130 -132.6824 3.2575 11.8519 2.9524

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