GENERAL INFO

Title: 000038987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2
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: -1227.64490628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3574 -0.7795 1.2367 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7136 -123.6160 -129.1000 -13.1764 -6.2452 1.7065

JOB |

Energies

Energy Value Units
SCF Done: -1227.64477980 Eh
Zero-point correction 0.318967 Eh
Thermal correction to Energy 0.336828 Eh
Thermal correction to Enthalpy 0.337772 Eh
Thermal correction to Gibbs Free Energy 0.272006 Eh
Sum of electronic and zero-point Energies -1227.325813 Eh
Sum of electronic and thermal Energies -1227.307952 Eh
Sum of electronic and thermal Enthalpies -1227.307007 Eh
Sum of electronic and thermal Free Energies -1227.372773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4322 0.1459 -1.2081 4.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4358 -119.8005 -129.1149 11.5316 6.1684 2.2324

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