GENERAL INFO

Title: 000153060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 2 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: -1749.67191850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4133 -2.0045 -2.8578 4.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9197 -143.9811 -151.0892 7.6279 -3.0185 -0.6813

JOB |

Energies

Energy Value Units
SCF Done: -1749.67197326 Eh
Zero-point correction 0.386972 Eh
Thermal correction to Energy 0.411552 Eh
Thermal correction to Enthalpy 0.412496 Eh
Thermal correction to Gibbs Free Energy 0.328084 Eh
Sum of electronic and zero-point Energies -1749.285001 Eh
Sum of electronic and thermal Energies -1749.260422 Eh
Sum of electronic and thermal Enthalpies -1749.259477 Eh
Sum of electronic and thermal Free Energies -1749.343889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4001 2.6399 -2.3029 4.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6053 -144.6785 -150.7555 6.8053 4.0162 2.1946

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