GENERAL INFO

Title: 000046171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1311.39233819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3278 -0.3010 1.4103 3.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2737 -133.6445 -135.8732 -3.8304 -2.6383 -4.3639

JOB |

Energies

Energy Value Units
SCF Done: -1311.39221680 Eh
Zero-point correction 0.406617 Eh
Thermal correction to Energy 0.430644 Eh
Thermal correction to Enthalpy 0.431588 Eh
Thermal correction to Gibbs Free Energy 0.349426 Eh
Sum of electronic and zero-point Energies -1310.985599 Eh
Sum of electronic and thermal Energies -1310.961573 Eh
Sum of electronic and thermal Enthalpies -1310.960628 Eh
Sum of electronic and thermal Free Energies -1311.042791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1952 -0.9765 -1.4123 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2744 -133.1350 -135.9022 -0.3237 -3.1603 3.5659

Report data Creative Commons License
This HTML file Creative Commons License