GENERAL INFO

Title: 000132545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 1 O 13
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: -2190.75255079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8900 -5.3721 -0.7202 6.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7514 -215.9501 -202.2431 8.1090 11.7895 0.6063

JOB |

Energies

Energy Value Units
SCF Done: -2190.75244831 Eh
Zero-point correction 0.427361 Eh
Thermal correction to Energy 0.460796 Eh
Thermal correction to Enthalpy 0.461740 Eh
Thermal correction to Gibbs Free Energy 0.358614 Eh
Sum of electronic and zero-point Energies -2190.325087 Eh
Sum of electronic and thermal Energies -2190.291652 Eh
Sum of electronic and thermal Enthalpies -2190.290708 Eh
Sum of electronic and thermal Free Energies -2190.393835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5594 5.3569 -1.5749 6.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7136 -216.0452 -205.1321 -14.8537 -7.9883 5.1674

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