GENERAL INFO

Title: 000020801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1589.43047031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4496 -3.4362 -4.1284 6.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3903 -135.0681 -148.2594 -0.3970 0.1745 15.0184

JOB |

Energies

Energy Value Units
SCF Done: -1589.43049350 Eh
Zero-point correction 0.444534 Eh
Thermal correction to Energy 0.472391 Eh
Thermal correction to Enthalpy 0.473335 Eh
Thermal correction to Gibbs Free Energy 0.384272 Eh
Sum of electronic and zero-point Energies -1588.985959 Eh
Sum of electronic and thermal Energies -1588.958103 Eh
Sum of electronic and thermal Enthalpies -1588.957158 Eh
Sum of electronic and thermal Free Energies -1589.046222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7378 4.3353 3.2818 6.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0611 -127.5907 -155.8285 0.3013 0.5514 7.1783

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