GENERAL INFO

Title: 000041820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1347.05323752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7168 2.8567 2.5705 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3569 -140.9276 -129.5885 5.0473 2.4925 8.6644

JOB |

Energies

Energy Value Units
SCF Done: -1347.05324857 Eh
Zero-point correction 0.370833 Eh
Thermal correction to Energy 0.393613 Eh
Thermal correction to Enthalpy 0.394557 Eh
Thermal correction to Gibbs Free Energy 0.316296 Eh
Sum of electronic and zero-point Energies -1346.682416 Eh
Sum of electronic and thermal Energies -1346.659635 Eh
Sum of electronic and thermal Enthalpies -1346.658691 Eh
Sum of electronic and thermal Free Energies -1346.736953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6268 -2.8384 -2.6479 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1011 -140.3554 -129.9172 -4.6387 -2.7572 8.5352

Report data Creative Commons License
This HTML file Creative Commons License