GENERAL INFO

Title: 000241295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO4
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: -1303.50344093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2429 1.0649 1.7569 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1612 -101.4126 -123.5245 -2.0564 5.9982 -1.0832

JOB |

Energies

Energy Value Units
SCF Done: -1303.50340116 Eh
Zero-point correction 0.282672 Eh
Thermal correction to Energy 0.303276 Eh
Thermal correction to Enthalpy 0.304221 Eh
Thermal correction to Gibbs Free Energy 0.229511 Eh
Sum of electronic and zero-point Energies -1303.220729 Eh
Sum of electronic and thermal Energies -1303.200125 Eh
Sum of electronic and thermal Enthalpies -1303.199180 Eh
Sum of electronic and thermal Free Energies -1303.273890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0036 0.9182 -2.2065 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9620 -101.3856 -125.5563 2.7988 3.4041 0.4537

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