GENERAL INFO

Title: 000026895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1152.67606663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4491 0.8101 -3.3482 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7486 -116.4112 -116.6067 7.7824 -5.2692 6.2986

JOB |

Energies

Energy Value Units
SCF Done: -1152.67603530 Eh
Zero-point correction 0.324716 Eh
Thermal correction to Energy 0.344952 Eh
Thermal correction to Enthalpy 0.345896 Eh
Thermal correction to Gibbs Free Energy 0.274542 Eh
Sum of electronic and zero-point Energies -1152.351319 Eh
Sum of electronic and thermal Energies -1152.331084 Eh
Sum of electronic and thermal Enthalpies -1152.330139 Eh
Sum of electronic and thermal Free Energies -1152.401493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 -0.8358 -3.3470 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9422 -114.9848 -117.3205 6.2705 6.9101 -6.2093

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