GENERAL INFO

Title: 000218473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClO5
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: -1378.64029410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 -6.4525 -1.9716 6.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8345 -121.9810 -122.4113 -10.0581 0.2251 -3.9455

JOB |

Energies

Energy Value Units
SCF Done: -1378.64026737 Eh
Zero-point correction 0.285233 Eh
Thermal correction to Energy 0.306757 Eh
Thermal correction to Enthalpy 0.307702 Eh
Thermal correction to Gibbs Free Energy 0.231854 Eh
Sum of electronic and zero-point Energies -1378.355035 Eh
Sum of electronic and thermal Energies -1378.333510 Eh
Sum of electronic and thermal Enthalpies -1378.332566 Eh
Sum of electronic and thermal Free Energies -1378.408413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6726 0.2832 1.3700 6.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3985 -117.3347 -121.9880 -9.5246 -2.7515 1.2680

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