GENERAL INFO

Title: 000065896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 Cl 1 N 3 O 4
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: -1703.64086573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 8.8077 0.7180 8.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3445 -170.5360 -177.0034 -22.1540 -0.4006 0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1703.64075126 Eh
Zero-point correction 0.481963 Eh
Thermal correction to Energy 0.511069 Eh
Thermal correction to Enthalpy 0.512013 Eh
Thermal correction to Gibbs Free Energy 0.417198 Eh
Sum of electronic and zero-point Energies -1703.158788 Eh
Sum of electronic and thermal Energies -1703.129682 Eh
Sum of electronic and thermal Enthalpies -1703.128738 Eh
Sum of electronic and thermal Free Energies -1703.223553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0966 7.7327 -4.3462 8.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8957 -169.9283 -177.7982 -17.3479 10.9247 -1.2981

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