GENERAL INFO

Title: 000176781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 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: -1152.77709027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3421 -0.1387 0.0881 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4454 -100.4848 -123.2689 -0.8891 4.1640 -0.8476

JOB |

Energies

Energy Value Units
SCF Done: -1152.77708360 Eh
Zero-point correction 0.250303 Eh
Thermal correction to Energy 0.264900 Eh
Thermal correction to Enthalpy 0.265844 Eh
Thermal correction to Gibbs Free Energy 0.207620 Eh
Sum of electronic and zero-point Energies -1152.526780 Eh
Sum of electronic and thermal Energies -1152.512184 Eh
Sum of electronic and thermal Enthalpies -1152.511240 Eh
Sum of electronic and thermal Free Energies -1152.569464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3439 -0.1320 -0.0219 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2300 -100.4544 -123.0756 0.8549 3.8942 0.3324

Report data Creative Commons License
This HTML file Creative Commons License