GENERAL INFO

Title: 000107501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 O 2
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: -1347.06069565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8370 0.2462 1.8383 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9043 -134.0951 -138.4595 -18.9000 -12.4563 3.6538

JOB |

Energies

Energy Value Units
SCF Done: -1347.06065020 Eh
Zero-point correction 0.375448 Eh
Thermal correction to Energy 0.395529 Eh
Thermal correction to Enthalpy 0.396473 Eh
Thermal correction to Gibbs Free Energy 0.327136 Eh
Sum of electronic and zero-point Energies -1346.685202 Eh
Sum of electronic and thermal Energies -1346.665121 Eh
Sum of electronic and thermal Enthalpies -1346.664177 Eh
Sum of electronic and thermal Free Energies -1346.733515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8799 0.2383 1.7479 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1319 -136.0657 -136.8859 -18.4881 -12.9266 3.8809

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