GENERAL INFO

Title: 000046759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.91040433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1197 -0.5921 1.0208 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3029 -106.9188 -104.8329 2.5999 -2.5747 0.0931

JOB |

Energies

Energy Value Units
SCF Done: -1173.91037135 Eh
Zero-point correction 0.339226 Eh
Thermal correction to Energy 0.357452 Eh
Thermal correction to Enthalpy 0.358397 Eh
Thermal correction to Gibbs Free Energy 0.290533 Eh
Sum of electronic and zero-point Energies -1173.571146 Eh
Sum of electronic and thermal Energies -1173.552919 Eh
Sum of electronic and thermal Enthalpies -1173.551975 Eh
Sum of electronic and thermal Free Energies -1173.619838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0334 -0.7286 0.9982 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6706 -104.8777 -104.8810 6.9323 2.7277 0.0302

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