GENERAL INFO

Title: 000081707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1059.37754186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 2.2005 -0.6497 2.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4283 -101.3901 -104.0327 1.5446 -5.9314 0.2951

JOB |

Energies

Energy Value Units
SCF Done: -1059.37753687 Eh
Zero-point correction 0.309179 Eh
Thermal correction to Energy 0.324866 Eh
Thermal correction to Enthalpy 0.325810 Eh
Thermal correction to Gibbs Free Energy 0.263959 Eh
Sum of electronic and zero-point Energies -1059.068358 Eh
Sum of electronic and thermal Energies -1059.052671 Eh
Sum of electronic and thermal Enthalpies -1059.051727 Eh
Sum of electronic and thermal Free Energies -1059.113578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -2.1736 0.7502 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2574 -100.7575 -104.0560 -1.5866 6.0515 -0.0851

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