GENERAL INFO

Title: 000040534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1635.29727172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5744 -0.1571 0.5489 3.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6458 -132.1862 -130.0460 3.3712 -4.6040 1.4408

JOB |

Energies

Energy Value Units
SCF Done: -1635.29730908 Eh
Zero-point correction 0.362218 Eh
Thermal correction to Energy 0.381793 Eh
Thermal correction to Enthalpy 0.382738 Eh
Thermal correction to Gibbs Free Energy 0.312573 Eh
Sum of electronic and zero-point Energies -1634.935091 Eh
Sum of electronic and thermal Energies -1634.915516 Eh
Sum of electronic and thermal Enthalpies -1634.914571 Eh
Sum of electronic and thermal Free Energies -1634.984736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5911 -0.0452 -0.4500 3.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0371 -132.0372 -129.6970 -2.3571 -3.5137 -1.0978

Report data Creative Commons License
This HTML file Creative Commons License