GENERAL INFO

Title: 000201379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119587
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: -1173.53341645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6384 1.9587 0.1921 3.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8196 -119.9565 -116.8064 -7.8303 0.9679 -6.3749

JOB |

Energies

Energy Value Units
SCF Done: -1173.53342005 Eh
Zero-point correction 0.323535 Eh
Thermal correction to Energy 0.342112 Eh
Thermal correction to Enthalpy 0.343057 Eh
Thermal correction to Gibbs Free Energy 0.273874 Eh
Sum of electronic and zero-point Energies -1173.209885 Eh
Sum of electronic and thermal Energies -1173.191308 Eh
Sum of electronic and thermal Enthalpies -1173.190363 Eh
Sum of electronic and thermal Free Energies -1173.259546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7528 1.8047 0.0180 3.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3081 -119.7813 -115.9327 -5.9897 1.5600 -5.9769

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