GENERAL INFO

Title: 000152289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1113.52471103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2959 -1.5273 -1.6677 2.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8740 -99.4100 -117.8582 6.0530 7.1778 -5.4399

JOB |

Energies

Energy Value Units
SCF Done: -1113.52471911 Eh
Zero-point correction 0.222170 Eh
Thermal correction to Energy 0.235324 Eh
Thermal correction to Enthalpy 0.236269 Eh
Thermal correction to Gibbs Free Energy 0.182043 Eh
Sum of electronic and zero-point Energies -1113.302549 Eh
Sum of electronic and thermal Energies -1113.289395 Eh
Sum of electronic and thermal Enthalpies -1113.288451 Eh
Sum of electronic and thermal Free Energies -1113.342676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6476 1.2847 -1.5586 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0462 -96.6982 -116.7663 5.8593 -7.8977 4.1504

Report data Creative Commons License
This HTML file Creative Commons License