GENERAL INFO

Title: 000051344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32374
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: -1421.00131006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0517 1.6210 0.7014 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5121 -143.4444 -136.9451 -29.8838 3.7527 4.2954

JOB |

Energies

Energy Value Units
SCF Done: -1421.00131963 Eh
Zero-point correction 0.350635 Eh
Thermal correction to Energy 0.374240 Eh
Thermal correction to Enthalpy 0.375184 Eh
Thermal correction to Gibbs Free Energy 0.292741 Eh
Sum of electronic and zero-point Energies -1420.650684 Eh
Sum of electronic and thermal Energies -1420.627080 Eh
Sum of electronic and thermal Enthalpies -1420.626135 Eh
Sum of electronic and thermal Free Energies -1420.708579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 -1.1343 -1.3035 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8275 -143.1342 -136.6209 27.7516 12.5871 -2.4252

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