GENERAL INFO

Title: 000152941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 2 N 1 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: -1633.16742392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1055 -2.6496 1.5408 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4594 -132.2840 -126.7944 -8.3570 -3.2717 3.9773

JOB |

Energies

Energy Value Units
SCF Done: -1633.16742676 Eh
Zero-point correction 0.327457 Eh
Thermal correction to Energy 0.348973 Eh
Thermal correction to Enthalpy 0.349918 Eh
Thermal correction to Gibbs Free Energy 0.275709 Eh
Sum of electronic and zero-point Energies -1632.839970 Eh
Sum of electronic and thermal Energies -1632.818453 Eh
Sum of electronic and thermal Enthalpies -1632.817509 Eh
Sum of electronic and thermal Free Energies -1632.891718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 2.4903 2.0801 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6095 -129.8667 -128.8802 -8.9208 0.4275 -5.2641

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