GENERAL INFO

Title: 000281717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClNO2
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: -1361.85499309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8515 -2.0337 -0.0100 2.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2812 -148.0362 -129.1481 8.2378 6.4926 -1.9992

JOB |

Energies

Energy Value Units
SCF Done: -1361.85483677 Eh
Zero-point correction 0.341317 Eh
Thermal correction to Energy 0.360276 Eh
Thermal correction to Enthalpy 0.361220 Eh
Thermal correction to Gibbs Free Energy 0.294901 Eh
Sum of electronic and zero-point Energies -1361.513520 Eh
Sum of electronic and thermal Energies -1361.494561 Eh
Sum of electronic and thermal Enthalpies -1361.493617 Eh
Sum of electronic and thermal Free Energies -1361.559936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5922 -2.2415 0.0102 2.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1896 -144.9070 -128.5445 10.6539 5.8989 -0.3848

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