GENERAL INFO

Title: 000115206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -1989.84177771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9267 1.9510 0.0001 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7255 -114.3330 -120.4800 5.8552 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1989.84173767 Eh
Zero-point correction 0.134772 Eh
Thermal correction to Energy 0.148775 Eh
Thermal correction to Enthalpy 0.149719 Eh
Thermal correction to Gibbs Free Energy 0.092543 Eh
Sum of electronic and zero-point Energies -1989.706966 Eh
Sum of electronic and thermal Energies -1989.692963 Eh
Sum of electronic and thermal Enthalpies -1989.692019 Eh
Sum of electronic and thermal Free Energies -1989.749195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7870 -2.1458 -0.0001 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3011 -112.5220 -120.4800 -7.2232 -0.0010 -0.0001

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