GENERAL INFO

Title: 000055494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 2 O 1
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: -1416.96983104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0968 3.6987 -3.6478 6.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0071 -158.9056 -143.7982 10.7715 11.9288 12.2988

JOB |

Energies

Energy Value Units
SCF Done: -1416.96979940 Eh
Zero-point correction 0.339856 Eh
Thermal correction to Energy 0.361066 Eh
Thermal correction to Enthalpy 0.362010 Eh
Thermal correction to Gibbs Free Energy 0.285400 Eh
Sum of electronic and zero-point Energies -1416.629943 Eh
Sum of electronic and thermal Energies -1416.608733 Eh
Sum of electronic and thermal Enthalpies -1416.607789 Eh
Sum of electronic and thermal Free Energies -1416.684399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9326 -4.1838 -3.2349 6.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0133 -160.8581 -139.4004 7.6335 -14.2792 -8.9316

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