GENERAL INFO

Title: 000070785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.153120841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1124 3.2271 0.0001 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5683 -77.3248 -78.6094 3.3294 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -958.153088464 Eh
Zero-point correction 0.157964 Eh
Thermal correction to Energy 0.168800 Eh
Thermal correction to Enthalpy 0.169744 Eh
Thermal correction to Gibbs Free Energy 0.120474 Eh
Sum of electronic and zero-point Energies -957.995124 Eh
Sum of electronic and thermal Energies -957.984289 Eh
Sum of electronic and thermal Enthalpies -957.983345 Eh
Sum of electronic and thermal Free Energies -958.032615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3675 3.0456 -0.0001 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9930 -76.1580 -78.6096 -3.0954 0.0001 0.0007

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