GENERAL INFO

Title: 000222371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.51348453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9944 -3.4023 -0.2792 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0547 -91.7433 -87.7030 2.1535 -6.1714 -0.3293

JOB |

Energies

Energy Value Units
SCF Done: -1072.51346313 Eh
Zero-point correction 0.189788 Eh
Thermal correction to Energy 0.204109 Eh
Thermal correction to Enthalpy 0.205053 Eh
Thermal correction to Gibbs Free Energy 0.144268 Eh
Sum of electronic and zero-point Energies -1072.323675 Eh
Sum of electronic and thermal Energies -1072.309354 Eh
Sum of electronic and thermal Enthalpies -1072.308410 Eh
Sum of electronic and thermal Free Energies -1072.369196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 -2.7173 2.1110 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -88.0190 -89.5740 -6.9321 -4.3446 2.3410

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