GENERAL INFO

Title: 000217762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN
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: -1172.34746179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7117 -0.1041 0.1780 3.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3306 -119.1538 -111.2869 0.2339 1.6353 -2.0570

JOB |

Energies

Energy Value Units
SCF Done: -1172.34757480 Eh
Zero-point correction 0.304078 Eh
Thermal correction to Energy 0.321028 Eh
Thermal correction to Enthalpy 0.321972 Eh
Thermal correction to Gibbs Free Energy 0.258289 Eh
Sum of electronic and zero-point Energies -1172.043497 Eh
Sum of electronic and thermal Energies -1172.026547 Eh
Sum of electronic and thermal Enthalpies -1172.025602 Eh
Sum of electronic and thermal Free Energies -1172.089286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7059 0.1104 -0.2581 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0440 -118.4448 -112.0944 -0.1482 1.7196 3.1621

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