GENERAL INFO

Title: 000038968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1230.02530816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7224 2.1903 -0.2672 6.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7053 -122.4282 -129.6316 9.3215 -1.4499 -1.0483

JOB |

Energies

Energy Value Units
SCF Done: -1230.02525967 Eh
Zero-point correction 0.364691 Eh
Thermal correction to Energy 0.384374 Eh
Thermal correction to Enthalpy 0.385318 Eh
Thermal correction to Gibbs Free Energy 0.315390 Eh
Sum of electronic and zero-point Energies -1229.660569 Eh
Sum of electronic and thermal Energies -1229.640886 Eh
Sum of electronic and thermal Enthalpies -1229.639942 Eh
Sum of electronic and thermal Free Energies -1229.709870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9240 1.5895 0.0607 6.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0882 -120.2724 -129.6304 7.3610 -0.4572 -1.3243

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