GENERAL INFO

Title: 000134202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 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: -1384.10380631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6293 -2.0970 -3.2582 4.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2677 -136.6785 -144.3068 14.6485 7.0524 -6.0074

JOB |

Energies

Energy Value Units
SCF Done: -1384.10373897 Eh
Zero-point correction 0.363621 Eh
Thermal correction to Energy 0.388810 Eh
Thermal correction to Enthalpy 0.389754 Eh
Thermal correction to Gibbs Free Energy 0.305966 Eh
Sum of electronic and zero-point Energies -1383.740118 Eh
Sum of electronic and thermal Energies -1383.714929 Eh
Sum of electronic and thermal Enthalpies -1383.713985 Eh
Sum of electronic and thermal Free Energies -1383.797773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2435 -3.7558 -1.6699 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4929 -149.5905 -137.6547 15.8199 -1.8225 -5.6595

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