GENERAL INFO

Title: 000216431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126537
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: -1229.54790840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8801 -0.3422 1.7372 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3742 -113.4134 -117.4469 -12.9049 -2.4698 -3.8942

JOB |

Energies

Energy Value Units
SCF Done: -1229.54784244 Eh
Zero-point correction 0.299337 Eh
Thermal correction to Energy 0.319658 Eh
Thermal correction to Enthalpy 0.320602 Eh
Thermal correction to Gibbs Free Energy 0.247495 Eh
Sum of electronic and zero-point Energies -1229.248505 Eh
Sum of electronic and thermal Energies -1229.228184 Eh
Sum of electronic and thermal Enthalpies -1229.227240 Eh
Sum of electronic and thermal Free Energies -1229.300347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9794 0.0857 -1.5337 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7085 -109.0178 -119.1890 11.7716 4.2552 -3.0669

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