GENERAL INFO

Title: 000026339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1172.35758435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3634 -0.9689 1.3149 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0271 -112.4851 -123.0255 7.8135 -4.7341 -0.1831

JOB |

Energies

Energy Value Units
SCF Done: -1172.35754386 Eh
Zero-point correction 0.303269 Eh
Thermal correction to Energy 0.320602 Eh
Thermal correction to Enthalpy 0.321546 Eh
Thermal correction to Gibbs Free Energy 0.256372 Eh
Sum of electronic and zero-point Energies -1172.054275 Eh
Sum of electronic and thermal Energies -1172.036942 Eh
Sum of electronic and thermal Enthalpies -1172.035998 Eh
Sum of electronic and thermal Free Energies -1172.101172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6073 -0.1896 1.1899 2.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2907 -108.9533 -122.8929 -1.5726 3.2510 1.1733

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