GENERAL INFO

Title: 000157249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1307.82264239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 -2.6759 -1.4853 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3296 -141.6621 -136.6340 -16.3733 -0.3777 -1.0202

JOB |

Energies

Energy Value Units
SCF Done: -1307.82259976 Eh
Zero-point correction 0.343633 Eh
Thermal correction to Energy 0.364239 Eh
Thermal correction to Enthalpy 0.365184 Eh
Thermal correction to Gibbs Free Energy 0.291463 Eh
Sum of electronic and zero-point Energies -1307.478967 Eh
Sum of electronic and thermal Energies -1307.458360 Eh
Sum of electronic and thermal Enthalpies -1307.457416 Eh
Sum of electronic and thermal Free Energies -1307.531137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0192 -2.8049 1.2275 3.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1559 -139.6176 -136.3772 17.6705 0.7785 0.0773

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