GENERAL INFO

Title: 000129873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 4
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: -2417.90801562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5958 0.9748 -0.3442 4.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8686 -142.4119 -133.0980 3.5262 -6.7442 -4.6087

JOB |

Energies

Energy Value Units
SCF Done: -2417.90801532 Eh
Zero-point correction 0.223273 Eh
Thermal correction to Energy 0.241542 Eh
Thermal correction to Enthalpy 0.242487 Eh
Thermal correction to Gibbs Free Energy 0.174833 Eh
Sum of electronic and zero-point Energies -2417.684742 Eh
Sum of electronic and thermal Energies -2417.666473 Eh
Sum of electronic and thermal Enthalpies -2417.665529 Eh
Sum of electronic and thermal Free Energies -2417.733183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4804 -1.1527 -0.8874 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8808 -142.3793 -130.8111 3.8640 6.7469 4.6379

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