GENERAL INFO

Title: 000018482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1173.53546826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0620 -1.7705 -2.3142 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3765 -137.4770 -112.9587 3.5377 1.8183 -10.0488

JOB |

Energies

Energy Value Units
SCF Done: -1173.53551243 Eh
Zero-point correction 0.324908 Eh
Thermal correction to Energy 0.343344 Eh
Thermal correction to Enthalpy 0.344288 Eh
Thermal correction to Gibbs Free Energy 0.273019 Eh
Sum of electronic and zero-point Energies -1173.210604 Eh
Sum of electronic and thermal Energies -1173.192168 Eh
Sum of electronic and thermal Enthalpies -1173.191224 Eh
Sum of electronic and thermal Free Energies -1173.262494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2025 1.6365 -2.0903 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3272 -128.9081 -110.6542 11.9151 -3.4580 4.7131

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