GENERAL INFO

Title: 000045213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 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: -1212.79407759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3638 1.1071 -0.7214 2.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2321 -136.3351 -116.5282 9.6470 -1.5878 3.0260

JOB |

Energies

Energy Value Units
SCF Done: -1212.79409033 Eh
Zero-point correction 0.351564 Eh
Thermal correction to Energy 0.371317 Eh
Thermal correction to Enthalpy 0.372261 Eh
Thermal correction to Gibbs Free Energy 0.300405 Eh
Sum of electronic and zero-point Energies -1212.442526 Eh
Sum of electronic and thermal Energies -1212.422774 Eh
Sum of electronic and thermal Enthalpies -1212.421829 Eh
Sum of electronic and thermal Free Energies -1212.493685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1380 -1.4159 -0.8697 2.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8605 -137.5818 -116.6052 6.1457 1.1593 -3.3039

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