GENERAL INFO

Title: 000241077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO4
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: -1226.15229894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8711 -1.5751 0.1674 2.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4568 -110.8474 -106.8013 -2.3002 -0.4331 -6.8519

JOB |

Energies

Energy Value Units
SCF Done: -1226.15226566 Eh
Zero-point correction 0.248910 Eh
Thermal correction to Energy 0.267328 Eh
Thermal correction to Enthalpy 0.268272 Eh
Thermal correction to Gibbs Free Energy 0.196782 Eh
Sum of electronic and zero-point Energies -1225.903356 Eh
Sum of electronic and thermal Energies -1225.884938 Eh
Sum of electronic and thermal Enthalpies -1225.883994 Eh
Sum of electronic and thermal Free Energies -1225.955484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6316 -0.5236 -1.7531 2.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1241 -104.5744 -111.2042 -0.9675 -6.3642 6.5139

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