GENERAL INFO

Title: 000044028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 2 N 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: -1596.05165058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6433 0.1913 0.6458 1.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2684 -125.4590 -125.4089 1.4448 -1.3514 3.8445

JOB |

Energies

Energy Value Units
SCF Done: -1596.05167624 Eh
Zero-point correction 0.335113 Eh
Thermal correction to Energy 0.353296 Eh
Thermal correction to Enthalpy 0.354240 Eh
Thermal correction to Gibbs Free Energy 0.288343 Eh
Sum of electronic and zero-point Energies -1595.716563 Eh
Sum of electronic and thermal Energies -1595.698380 Eh
Sum of electronic and thermal Enthalpies -1595.697436 Eh
Sum of electronic and thermal Free Energies -1595.763333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6368 -0.2871 -0.6265 1.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2500 -123.9928 -126.7876 -1.5659 1.4311 3.7144

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