GENERAL INFO

Title: 000051290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 2 O 3
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: -1568.43620672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8273 1.1937 1.9682 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7669 -154.2245 -161.2477 -9.2489 -5.9121 5.8445

JOB |

Energies

Energy Value Units
SCF Done: -1568.43616259 Eh
Zero-point correction 0.370800 Eh
Thermal correction to Energy 0.395005 Eh
Thermal correction to Enthalpy 0.395949 Eh
Thermal correction to Gibbs Free Energy 0.315093 Eh
Sum of electronic and zero-point Energies -1568.065362 Eh
Sum of electronic and thermal Energies -1568.041158 Eh
Sum of electronic and thermal Enthalpies -1568.040214 Eh
Sum of electronic and thermal Free Energies -1568.121069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3038 2.3291 -2.3880 6.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3896 -155.1354 -161.5680 0.8264 0.4077 -4.8450

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