GENERAL INFO

Title: 000032116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1228.79860289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4082 0.5773 0.9850 2.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3868 -123.2006 -115.8106 9.9308 -4.7718 1.2606

JOB |

Energies

Energy Value Units
SCF Done: -1228.79859546 Eh
Zero-point correction 0.339609 Eh
Thermal correction to Energy 0.359696 Eh
Thermal correction to Enthalpy 0.360640 Eh
Thermal correction to Gibbs Free Energy 0.287064 Eh
Sum of electronic and zero-point Energies -1228.458987 Eh
Sum of electronic and thermal Energies -1228.438900 Eh
Sum of electronic and thermal Enthalpies -1228.437956 Eh
Sum of electronic and thermal Free Energies -1228.511532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4267 -0.7203 0.8355 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0584 -122.8795 -115.9308 8.7955 5.2533 -1.7572

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