GENERAL INFO

Title: 000112094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 O 4
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: -1224.93131160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6777 1.5854 -2.3457 9.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4670 -92.1424 -107.4959 3.7897 -5.7689 3.1231

JOB |

Energies

Energy Value Units
SCF Done: -1224.93130413 Eh
Zero-point correction 0.225138 Eh
Thermal correction to Energy 0.243556 Eh
Thermal correction to Enthalpy 0.244501 Eh
Thermal correction to Gibbs Free Energy 0.176717 Eh
Sum of electronic and zero-point Energies -1224.706166 Eh
Sum of electronic and thermal Energies -1224.687748 Eh
Sum of electronic and thermal Enthalpies -1224.686804 Eh
Sum of electronic and thermal Free Energies -1224.754587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8218 1.5914 1.7213 9.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2967 -91.7557 -108.9415 -4.5237 -7.7716 -3.0691

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