GENERAL INFO

Title: 000222341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO3
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: -1149.84281407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8764 -0.9766 -0.7453 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7016 -100.8960 -99.2110 2.6251 6.6848 0.2394

JOB |

Energies

Energy Value Units
SCF Done: -1149.84279802 Eh
Zero-point correction 0.225989 Eh
Thermal correction to Energy 0.240934 Eh
Thermal correction to Enthalpy 0.241878 Eh
Thermal correction to Gibbs Free Energy 0.180743 Eh
Sum of electronic and zero-point Energies -1149.616809 Eh
Sum of electronic and thermal Energies -1149.601864 Eh
Sum of electronic and thermal Enthalpies -1149.600920 Eh
Sum of electronic and thermal Free Energies -1149.662055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8902 0.3102 1.1789 1.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1493 -99.5562 -100.8806 5.3484 5.2069 0.8169

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