GENERAL INFO

Title: 000198511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 O 5
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: -1416.67826411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4756 3.3615 0.1028 4.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0831 -125.7474 -129.5195 -13.8109 7.2874 -0.6395

JOB |

Energies

Energy Value Units
SCF Done: -1416.67816214 Eh
Zero-point correction 0.293617 Eh
Thermal correction to Energy 0.313905 Eh
Thermal correction to Enthalpy 0.314850 Eh
Thermal correction to Gibbs Free Energy 0.244537 Eh
Sum of electronic and zero-point Energies -1416.384545 Eh
Sum of electronic and thermal Energies -1416.364257 Eh
Sum of electronic and thermal Enthalpies -1416.363313 Eh
Sum of electronic and thermal Free Energies -1416.433626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7620 0.6580 -0.5336 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5100 -125.4492 -131.7708 13.0260 -7.0724 7.6212

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