GENERAL INFO

Title: 000096446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1708.32376473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 -0.9447 -0.4693 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3484 -146.1436 -123.0435 -8.3593 -2.9589 -12.1742

JOB |

Energies

Energy Value Units
SCF Done: -1708.32374690 Eh
Zero-point correction 0.334240 Eh
Thermal correction to Energy 0.356140 Eh
Thermal correction to Enthalpy 0.357084 Eh
Thermal correction to Gibbs Free Energy 0.276483 Eh
Sum of electronic and zero-point Energies -1707.989507 Eh
Sum of electronic and thermal Energies -1707.967607 Eh
Sum of electronic and thermal Enthalpies -1707.966663 Eh
Sum of electronic and thermal Free Energies -1708.047264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 0.9074 -0.5471 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5384 -143.7880 -125.2234 -8.5829 4.1880 13.8851

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