GENERAL INFO

Title: 000043538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1534.91006001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4230 4.6150 0.7217 5.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6255 -157.3754 -158.4253 -4.6067 -5.0113 -11.7723

JOB |

Energies

Energy Value Units
SCF Done: -1534.90981006 Eh
Zero-point correction 0.435629 Eh
Thermal correction to Energy 0.463036 Eh
Thermal correction to Enthalpy 0.463980 Eh
Thermal correction to Gibbs Free Energy 0.371442 Eh
Sum of electronic and zero-point Energies -1534.474181 Eh
Sum of electronic and thermal Energies -1534.446774 Eh
Sum of electronic and thermal Enthalpies -1534.445830 Eh
Sum of electronic and thermal Free Energies -1534.538368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1858 5.3332 0.5548 5.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7663 -156.3513 -157.2683 -1.8108 -7.2793 -10.4933

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