GENERAL INFO

Title: 000237904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.75080514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6367 -0.4029 -2.1353 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8060 -96.4199 -93.8821 -14.6694 7.4109 -1.5605

JOB |

Energies

Energy Value Units
SCF Done: -1111.75086186 Eh
Zero-point correction 0.219961 Eh
Thermal correction to Energy 0.234154 Eh
Thermal correction to Enthalpy 0.235098 Eh
Thermal correction to Gibbs Free Energy 0.176885 Eh
Sum of electronic and zero-point Energies -1111.530901 Eh
Sum of electronic and thermal Energies -1111.516708 Eh
Sum of electronic and thermal Enthalpies -1111.515764 Eh
Sum of electronic and thermal Free Energies -1111.573976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 0.6965 -2.0474 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5775 -97.3959 -93.6750 -13.1679 -8.8879 1.7436

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