GENERAL INFO

Title: 000022261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1173.53329155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6770 0.2936 -1.1186 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0253 -116.7499 -112.1546 -8.3158 5.2719 0.1998

JOB |

Energies

Energy Value Units
SCF Done: -1173.53331173 Eh
Zero-point correction 0.324629 Eh
Thermal correction to Energy 0.343103 Eh
Thermal correction to Enthalpy 0.344047 Eh
Thermal correction to Gibbs Free Energy 0.275541 Eh
Sum of electronic and zero-point Energies -1173.208683 Eh
Sum of electronic and thermal Energies -1173.190209 Eh
Sum of electronic and thermal Enthalpies -1173.189265 Eh
Sum of electronic and thermal Free Energies -1173.257771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 -0.0779 0.6303 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6951 -114.9825 -110.9685 5.1504 0.6974 1.4904

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