GENERAL INFO

Title: 000208628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 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: -1629.85848008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5403 -0.8819 0.8921 2.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9411 -164.0870 -157.0795 4.6620 -17.1263 5.7973

JOB |

Energies

Energy Value Units
SCF Done: -1629.85836078 Eh
Zero-point correction 0.429533 Eh
Thermal correction to Energy 0.455878 Eh
Thermal correction to Enthalpy 0.456822 Eh
Thermal correction to Gibbs Free Energy 0.367803 Eh
Sum of electronic and zero-point Energies -1629.428828 Eh
Sum of electronic and thermal Energies -1629.402483 Eh
Sum of electronic and thermal Enthalpies -1629.401539 Eh
Sum of electronic and thermal Free Energies -1629.490558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4688 1.3661 -0.2588 2.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9278 -163.8213 -156.4623 15.1716 7.6321 4.6524

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