GENERAL INFO

Title: 000045482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 2 N 1 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: -2014.10897950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1898 0.6842 -0.5657 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7475 -156.7935 -171.0929 5.2363 0.3906 4.1453

JOB |

Energies

Energy Value Units
SCF Done: -2014.10885950 Eh
Zero-point correction 0.414812 Eh
Thermal correction to Energy 0.442909 Eh
Thermal correction to Enthalpy 0.443854 Eh
Thermal correction to Gibbs Free Energy 0.354245 Eh
Sum of electronic and zero-point Energies -2013.694048 Eh
Sum of electronic and thermal Energies -2013.665950 Eh
Sum of electronic and thermal Enthalpies -2013.665006 Eh
Sum of electronic and thermal Free Energies -2013.754615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2255 0.5674 0.4852 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7887 -157.0193 -170.3853 -3.2059 0.7832 -5.2057

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