GENERAL INFO

Title: 000232230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139349
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: -1154.37217148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8076 -0.6869 -0.5980 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4014 -107.6373 -113.5044 6.5479 -2.5603 -2.2581

JOB |

Energies

Energy Value Units
SCF Done: -1154.37233203 Eh
Zero-point correction 0.299637 Eh
Thermal correction to Energy 0.316582 Eh
Thermal correction to Enthalpy 0.317526 Eh
Thermal correction to Gibbs Free Energy 0.254573 Eh
Sum of electronic and zero-point Energies -1154.072695 Eh
Sum of electronic and thermal Energies -1154.055750 Eh
Sum of electronic and thermal Enthalpies -1154.054806 Eh
Sum of electronic and thermal Free Energies -1154.117759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 0.5600 0.6054 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4904 -106.4692 -113.4174 -7.2291 2.6026 -2.4556

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