GENERAL INFO

Title: 000275895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl3
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: -1995.41052577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6650 2.2383 -0.9988 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7509 -141.2513 -117.8111 8.4512 6.5517 2.0660

JOB |

Energies

Energy Value Units
SCF Done: -1995.41058923 Eh
Zero-point correction 0.220476 Eh
Thermal correction to Energy 0.235647 Eh
Thermal correction to Enthalpy 0.236592 Eh
Thermal correction to Gibbs Free Energy 0.177086 Eh
Sum of electronic and zero-point Energies -1995.190113 Eh
Sum of electronic and thermal Energies -1995.174942 Eh
Sum of electronic and thermal Enthalpies -1995.173998 Eh
Sum of electronic and thermal Free Energies -1995.233503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3114 -2.5640 0.6953 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3548 -136.9371 -116.4202 -8.8623 -4.6433 1.9155

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