GENERAL INFO

Title: 000222395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.41408009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1700 0.1263 1.4050 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6236 -111.4059 -109.3971 1.1710 3.9346 -0.7659

JOB |

Energies

Energy Value Units
SCF Done: -1154.41406303 Eh
Zero-point correction 0.297095 Eh
Thermal correction to Energy 0.315842 Eh
Thermal correction to Enthalpy 0.316786 Eh
Thermal correction to Gibbs Free Energy 0.247163 Eh
Sum of electronic and zero-point Energies -1154.116968 Eh
Sum of electronic and thermal Energies -1154.098221 Eh
Sum of electronic and thermal Enthalpies -1154.097277 Eh
Sum of electronic and thermal Free Energies -1154.166900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1604 0.5387 -1.3198 2.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0266 -111.0575 -109.8335 -1.4313 4.0929 0.3022

Report data Creative Commons License
This HTML file Creative Commons License