GENERAL INFO

Title: 000217774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClN
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: -1211.58993809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6105 -0.2434 -0.2708 3.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1837 -123.1992 -119.1384 1.1504 -2.0038 2.7640

JOB |

Energies

Energy Value Units
SCF Done: -1211.58994782 Eh
Zero-point correction 0.331615 Eh
Thermal correction to Energy 0.349898 Eh
Thermal correction to Enthalpy 0.350842 Eh
Thermal correction to Gibbs Free Energy 0.283867 Eh
Sum of electronic and zero-point Energies -1211.258332 Eh
Sum of electronic and thermal Energies -1211.240050 Eh
Sum of electronic and thermal Enthalpies -1211.239106 Eh
Sum of electronic and thermal Free Energies -1211.306081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5969 0.4237 0.2122 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1276 -122.4714 -119.9036 -0.9024 2.1852 3.2968

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