GENERAL INFO

Title: 000043841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1421.02865221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2873 0.7964 1.1435 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0162 -138.6075 -146.2888 17.9556 5.8942 3.4225

JOB |

Energies

Energy Value Units
SCF Done: -1421.02865202 Eh
Zero-point correction 0.352277 Eh
Thermal correction to Energy 0.374803 Eh
Thermal correction to Enthalpy 0.375747 Eh
Thermal correction to Gibbs Free Energy 0.296175 Eh
Sum of electronic and zero-point Energies -1420.676375 Eh
Sum of electronic and thermal Energies -1420.653849 Eh
Sum of electronic and thermal Enthalpies -1420.652905 Eh
Sum of electronic and thermal Free Energies -1420.732477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3050 0.7506 -1.1388 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3036 -137.2858 -146.2161 -17.4936 5.1987 -3.6974

Report data Creative Commons License
This HTML file Creative Commons License