GENERAL INFO

Title: 000085445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 3
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: -1072.54196554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1955 -0.1024 -1.8936 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2256 -80.8738 -93.4299 -9.0506 4.8146 0.9001

JOB |

Energies

Energy Value Units
SCF Done: -1072.54198966 Eh
Zero-point correction 0.188611 Eh
Thermal correction to Energy 0.203075 Eh
Thermal correction to Enthalpy 0.204019 Eh
Thermal correction to Gibbs Free Energy 0.145619 Eh
Sum of electronic and zero-point Energies -1072.353379 Eh
Sum of electronic and thermal Energies -1072.338915 Eh
Sum of electronic and thermal Enthalpies -1072.337971 Eh
Sum of electronic and thermal Free Energies -1072.396371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3171 -0.4623 -1.6099 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1701 -78.0964 -94.2803 -7.2489 -5.0807 -0.8708

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