GENERAL INFO

Title: 000045535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1440.35305050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8399 1.9771 -1.4290 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6325 -145.5110 -140.7087 -14.8927 7.0420 5.0947

JOB |

Energies

Energy Value Units
SCF Done: -1440.35301868 Eh
Zero-point correction 0.393595 Eh
Thermal correction to Energy 0.416637 Eh
Thermal correction to Enthalpy 0.417581 Eh
Thermal correction to Gibbs Free Energy 0.338594 Eh
Sum of electronic and zero-point Energies -1439.959424 Eh
Sum of electronic and thermal Energies -1439.936381 Eh
Sum of electronic and thermal Enthalpies -1439.935437 Eh
Sum of electronic and thermal Free Energies -1440.014425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9137 2.0988 -1.1259 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3468 -145.6464 -139.1821 -14.4736 4.0607 3.6492

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