GENERAL INFO

Title: 000090087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 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: -1763.67363889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8974 -0.0002 -1.7247 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0061 -90.3518 -92.2977 -0.0004 -4.5570 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1763.67363794 Eh
Zero-point correction 0.128340 Eh
Thermal correction to Energy 0.141046 Eh
Thermal correction to Enthalpy 0.141991 Eh
Thermal correction to Gibbs Free Energy 0.086732 Eh
Sum of electronic and zero-point Energies -1763.545298 Eh
Sum of electronic and thermal Energies -1763.532591 Eh
Sum of electronic and thermal Enthalpies -1763.531647 Eh
Sum of electronic and thermal Free Energies -1763.586906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 -0.0010 1.7325 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8363 -90.3517 -92.2540 -0.0024 4.8385 0.0042

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