GENERAL INFO

Title: 000027321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 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: -1479.59892829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 2.2053 -0.4528 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5479 -158.5717 -138.8544 5.8927 -2.6390 6.0016

JOB |

Energies

Energy Value Units
SCF Done: -1479.59881673 Eh
Zero-point correction 0.421930 Eh
Thermal correction to Energy 0.446002 Eh
Thermal correction to Enthalpy 0.446947 Eh
Thermal correction to Gibbs Free Energy 0.364841 Eh
Sum of electronic and zero-point Energies -1479.176886 Eh
Sum of electronic and thermal Energies -1479.152814 Eh
Sum of electronic and thermal Enthalpies -1479.151870 Eh
Sum of electronic and thermal Free Energies -1479.233976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1192 1.9107 0.2096 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7071 -157.1313 -138.1307 -5.6231 -1.6646 -4.4222

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