GENERAL INFO

Title: 000141188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1227.15819797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3493 4.5495 -1.3826 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8765 -114.7045 -116.1122 -3.8334 3.1763 0.8695

JOB |

Energies

Energy Value Units
SCF Done: -1227.15813640 Eh
Zero-point correction 0.259889 Eh
Thermal correction to Energy 0.276532 Eh
Thermal correction to Enthalpy 0.277476 Eh
Thermal correction to Gibbs Free Energy 0.212257 Eh
Sum of electronic and zero-point Energies -1226.898247 Eh
Sum of electronic and thermal Energies -1226.881604 Eh
Sum of electronic and thermal Enthalpies -1226.880660 Eh
Sum of electronic and thermal Free Energies -1226.945879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 -4.7233 0.2705 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0624 -114.4904 -115.3807 -4.6494 -2.0901 -0.7187

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