GENERAL INFO

Title: 000040536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1175.92115537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4777 0.1024 0.6412 2.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1946 -121.3945 -115.5744 -3.6055 -0.7478 1.1238

JOB |

Energies

Energy Value Units
SCF Done: -1175.92116712 Eh
Zero-point correction 0.371549 Eh
Thermal correction to Energy 0.389968 Eh
Thermal correction to Enthalpy 0.390912 Eh
Thermal correction to Gibbs Free Energy 0.322557 Eh
Sum of electronic and zero-point Energies -1175.549618 Eh
Sum of electronic and thermal Energies -1175.531199 Eh
Sum of electronic and thermal Enthalpies -1175.530255 Eh
Sum of electronic and thermal Free Energies -1175.598611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4913 -0.0662 -0.5916 2.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2173 -121.2225 -115.5535 3.0415 0.0028 1.3337

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