GENERAL INFO

Title: 000254509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO3
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: -1110.54768877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7370 -0.6026 -0.5206 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9212 -93.5120 -93.8802 -1.9224 5.3978 1.1852

JOB |

Energies

Energy Value Units
SCF Done: -1110.54767211 Eh
Zero-point correction 0.194298 Eh
Thermal correction to Energy 0.208304 Eh
Thermal correction to Enthalpy 0.209248 Eh
Thermal correction to Gibbs Free Energy 0.151059 Eh
Sum of electronic and zero-point Energies -1110.353374 Eh
Sum of electronic and thermal Energies -1110.339368 Eh
Sum of electronic and thermal Enthalpies -1110.338424 Eh
Sum of electronic and thermal Free Energies -1110.396614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7134 0.1726 -0.8595 2.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2372 -91.9583 -92.9733 -4.3368 -3.0079 -0.3595

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