GENERAL INFO

Title: 000154372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 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: -1763.47470160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 2.3409 0.0001 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5725 -89.8221 -98.8640 3.7284 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1763.47471899 Eh
Zero-point correction 0.116101 Eh
Thermal correction to Energy 0.126936 Eh
Thermal correction to Enthalpy 0.127881 Eh
Thermal correction to Gibbs Free Energy 0.078241 Eh
Sum of electronic and zero-point Energies -1763.358618 Eh
Sum of electronic and thermal Energies -1763.347783 Eh
Sum of electronic and thermal Enthalpies -1763.346838 Eh
Sum of electronic and thermal Free Energies -1763.396478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3337 2.6626 0.0001 3.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8009 -87.2643 -98.8651 4.5451 0.0002 0.0003

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