GENERAL INFO

Title: 000217838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClO5
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: -1571.28413519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9585 1.4574 1.4251 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9415 -176.8985 -153.2194 8.7779 -2.6078 2.3025

JOB |

Energies

Energy Value Units
SCF Done: -1571.28415543 Eh
Zero-point correction 0.359775 Eh
Thermal correction to Energy 0.384712 Eh
Thermal correction to Enthalpy 0.385656 Eh
Thermal correction to Gibbs Free Energy 0.301344 Eh
Sum of electronic and zero-point Energies -1570.924380 Eh
Sum of electronic and thermal Energies -1570.899444 Eh
Sum of electronic and thermal Enthalpies -1570.898500 Eh
Sum of electronic and thermal Free Energies -1570.982811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0299 0.1623 -0.9619 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9714 -143.6045 -156.5396 -7.0451 9.1873 0.5158

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