GENERAL INFO

Title: 000050611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 O 1
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: -3752.20329610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0229 -0.4908 -0.0010 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4671 -166.2093 -161.2420 -3.0348 -0.0099 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -3752.20325543 Eh
Zero-point correction 0.093299 Eh
Thermal correction to Energy 0.111472 Eh
Thermal correction to Enthalpy 0.112417 Eh
Thermal correction to Gibbs Free Energy 0.043595 Eh
Sum of electronic and zero-point Energies -3752.109956 Eh
Sum of electronic and thermal Energies -3752.091783 Eh
Sum of electronic and thermal Enthalpies -3752.090839 Eh
Sum of electronic and thermal Free Energies -3752.159660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9977 0.5411 0.0014 1.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4983 -165.7392 -161.2416 3.5732 0.0085 -0.0002

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