GENERAL INFO

Title: 000036041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 3
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: -1322.15074101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4999 1.8515 -0.5200 2.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7643 -129.4686 -138.4736 -8.3002 4.8389 -4.6566

JOB |

Energies

Energy Value Units
SCF Done: -1322.15081954 Eh
Zero-point correction 0.363894 Eh
Thermal correction to Energy 0.384691 Eh
Thermal correction to Enthalpy 0.385635 Eh
Thermal correction to Gibbs Free Energy 0.313220 Eh
Sum of electronic and zero-point Energies -1321.786925 Eh
Sum of electronic and thermal Energies -1321.766129 Eh
Sum of electronic and thermal Enthalpies -1321.765185 Eh
Sum of electronic and thermal Free Energies -1321.837600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 1.1676 0.3781 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5032 -125.8506 -138.1709 0.1210 1.8278 6.1620

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