GENERAL INFO

Title: 000259229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO5
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: -1222.80450086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1494 3.5122 0.4356 7.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2506 -98.9941 -100.4673 14.1415 1.1556 0.1663

JOB |

Energies

Energy Value Units
SCF Done: -1222.80452446 Eh
Zero-point correction 0.196337 Eh
Thermal correction to Energy 0.211903 Eh
Thermal correction to Enthalpy 0.212847 Eh
Thermal correction to Gibbs Free Energy 0.153007 Eh
Sum of electronic and zero-point Energies -1222.608187 Eh
Sum of electronic and thermal Energies -1222.592622 Eh
Sum of electronic and thermal Enthalpies -1222.591678 Eh
Sum of electronic and thermal Free Energies -1222.651517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1841 3.4678 0.0019 7.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3930 -98.5263 -100.4927 -12.7747 0.0281 0.0336

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