GENERAL INFO

Title: 000237158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClNO2
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: -1441.55583021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4196 -0.5993 1.3700 2.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8200 -157.6439 -145.9014 -10.2184 -6.5907 9.2155

JOB |

Energies

Energy Value Units
SCF Done: -1441.55580669 Eh
Zero-point correction 0.414848 Eh
Thermal correction to Energy 0.439939 Eh
Thermal correction to Enthalpy 0.440883 Eh
Thermal correction to Gibbs Free Energy 0.354349 Eh
Sum of electronic and zero-point Energies -1441.140959 Eh
Sum of electronic and thermal Energies -1441.115868 Eh
Sum of electronic and thermal Enthalpies -1441.114923 Eh
Sum of electronic and thermal Free Energies -1441.201458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 0.7276 -1.0961 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0391 -158.7356 -145.0530 10.3928 7.1548 5.9585

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