GENERAL INFO

Title: 000254529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO3
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: -1229.53333532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0132 0.5749 -1.3762 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8237 -113.6674 -116.2155 -13.1282 -3.2956 2.5981

JOB |

Energies

Energy Value Units
SCF Done: -1229.53331003 Eh
Zero-point correction 0.300503 Eh
Thermal correction to Energy 0.320505 Eh
Thermal correction to Enthalpy 0.321449 Eh
Thermal correction to Gibbs Free Energy 0.248647 Eh
Sum of electronic and zero-point Energies -1229.232807 Eh
Sum of electronic and thermal Energies -1229.212805 Eh
Sum of electronic and thermal Enthalpies -1229.211861 Eh
Sum of electronic and thermal Free Energies -1229.284663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0289 -0.4925 -1.3614 4.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5573 -115.3925 -117.1630 -11.0927 1.6225 1.9149

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