GENERAL INFO

Title: 000002781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 O 1
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: -1404.47438687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4751 0.9598 1.1677 1.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4375 -156.3114 -144.8548 -0.4409 -5.7509 -7.8888

JOB |

Energies

Energy Value Units
SCF Done: -1404.47439747 Eh
Zero-point correction 0.417963 Eh
Thermal correction to Energy 0.441557 Eh
Thermal correction to Enthalpy 0.442501 Eh
Thermal correction to Gibbs Free Energy 0.360670 Eh
Sum of electronic and zero-point Energies -1404.056434 Eh
Sum of electronic and thermal Energies -1404.032841 Eh
Sum of electronic and thermal Enthalpies -1404.031896 Eh
Sum of electronic and thermal Free Energies -1404.113727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3230 -1.1725 1.0161 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5711 -157.0599 -143.3759 -2.5049 6.8300 4.8786

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