GENERAL INFO

Title: 000104295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1151.02523628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1326 2.2063 -0.4321 4.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1441 -104.1667 -102.7548 6.2080 -1.3831 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1151.02522405 Eh
Zero-point correction 0.244867 Eh
Thermal correction to Energy 0.261224 Eh
Thermal correction to Enthalpy 0.262168 Eh
Thermal correction to Gibbs Free Energy 0.197836 Eh
Sum of electronic and zero-point Energies -1150.780357 Eh
Sum of electronic and thermal Energies -1150.764000 Eh
Sum of electronic and thermal Enthalpies -1150.763056 Eh
Sum of electronic and thermal Free Energies -1150.827388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0805 -2.3403 -0.0339 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4543 -104.1676 -102.8430 6.6422 0.0991 0.5953

Report data Creative Commons License
This HTML file Creative Commons License