GENERAL INFO

Title: 000113611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -955.955169463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 1.9350 0.0002 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8193 -66.8350 -73.6510 -11.7726 0.0008 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -955.955146772 Eh
Zero-point correction 0.127762 Eh
Thermal correction to Energy 0.138540 Eh
Thermal correction to Enthalpy 0.139485 Eh
Thermal correction to Gibbs Free Energy 0.091443 Eh
Sum of electronic and zero-point Energies -955.827385 Eh
Sum of electronic and thermal Energies -955.816606 Eh
Sum of electronic and thermal Enthalpies -955.815662 Eh
Sum of electronic and thermal Free Energies -955.863704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 -1.9508 -0.0002 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5817 -65.2886 -73.6505 12.6991 -0.0007 -0.0006

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