GENERAL INFO

Title: 000276519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.410973738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 0.1541 2.4017 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0110 -84.3994 -83.4633 12.7722 -3.4534 2.7902

JOB |

Energies

Energy Value Units
SCF Done: -997.410977175 Eh
Zero-point correction 0.186620 Eh
Thermal correction to Energy 0.199651 Eh
Thermal correction to Enthalpy 0.200595 Eh
Thermal correction to Gibbs Free Energy 0.144578 Eh
Sum of electronic and zero-point Energies -997.224357 Eh
Sum of electronic and thermal Energies -997.211326 Eh
Sum of electronic and thermal Enthalpies -997.210382 Eh
Sum of electronic and thermal Free Energies -997.266399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2086 -1.0404 -2.1526 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4857 -82.0110 -84.2809 -11.0343 7.1477 1.5528

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