GENERAL INFO

Title: 000235245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNO
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: -1361.66969489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3567 -3.6380 2.4129 4.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5394 -130.4255 -132.9354 -5.9279 -4.6279 7.0139

JOB |

Energies

Energy Value Units
SCF Done: -1361.66974776 Eh
Zero-point correction 0.323006 Eh
Thermal correction to Energy 0.343019 Eh
Thermal correction to Enthalpy 0.343963 Eh
Thermal correction to Gibbs Free Energy 0.272227 Eh
Sum of electronic and zero-point Energies -1361.346741 Eh
Sum of electronic and thermal Energies -1361.326729 Eh
Sum of electronic and thermal Enthalpies -1361.325785 Eh
Sum of electronic and thermal Free Energies -1361.397521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5296 3.2526 -2.7617 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9370 -128.1773 -133.8182 2.4427 3.5808 7.2041

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