GENERAL INFO

Title: 000188636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 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: -1310.19452488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0881 -0.9832 0.1522 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5483 -139.4717 -127.2123 8.9476 -1.3724 5.2824

JOB |

Energies

Energy Value Units
SCF Done: -1310.19456869 Eh
Zero-point correction 0.389243 Eh
Thermal correction to Energy 0.410505 Eh
Thermal correction to Enthalpy 0.411449 Eh
Thermal correction to Gibbs Free Energy 0.338338 Eh
Sum of electronic and zero-point Energies -1309.805326 Eh
Sum of electronic and thermal Energies -1309.784064 Eh
Sum of electronic and thermal Enthalpies -1309.783119 Eh
Sum of electronic and thermal Free Energies -1309.856231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1200 -0.9054 0.1918 2.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5765 -139.3189 -127.6446 8.9299 -1.5098 5.7730

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