GENERAL INFO

Title: 000115685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 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: -1552.36386884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9439 2.9457 0.7155 4.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7601 -158.0096 -160.7261 4.0113 4.5017 -5.7587

JOB |

Energies

Energy Value Units
SCF Done: -1552.36393330 Eh
Zero-point correction 0.385187 Eh
Thermal correction to Energy 0.407766 Eh
Thermal correction to Enthalpy 0.408710 Eh
Thermal correction to Gibbs Free Energy 0.330828 Eh
Sum of electronic and zero-point Energies -1551.978746 Eh
Sum of electronic and thermal Energies -1551.956167 Eh
Sum of electronic and thermal Enthalpies -1551.955223 Eh
Sum of electronic and thermal Free Energies -1552.033106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7168 -3.2239 -0.2898 4.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1153 -158.9220 -159.0827 -3.0541 -3.8415 -5.8789

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