GENERAL INFO

Title: 000232516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO4
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: -1186.85907780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6936 0.9263 2.1337 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5894 -103.3470 -98.6557 -4.8629 2.5466 5.3567

JOB |

Energies

Energy Value Units
SCF Done: -1186.85908114 Eh
Zero-point correction 0.221993 Eh
Thermal correction to Energy 0.238244 Eh
Thermal correction to Enthalpy 0.239188 Eh
Thermal correction to Gibbs Free Energy 0.175493 Eh
Sum of electronic and zero-point Energies -1186.637088 Eh
Sum of electronic and thermal Energies -1186.620837 Eh
Sum of electronic and thermal Enthalpies -1186.619893 Eh
Sum of electronic and thermal Free Energies -1186.683588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0202 -1.7684 -1.0346 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2240 -97.1609 -103.0452 4.9284 -4.7321 4.4084

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