GENERAL INFO

Title: 000283101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO2
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: -1110.40518554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -1.6744 -0.0164 1.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0321 -92.0353 -100.8901 12.4178 0.0572 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -1110.40516850 Eh
Zero-point correction 0.183338 Eh
Thermal correction to Energy 0.196110 Eh
Thermal correction to Enthalpy 0.197054 Eh
Thermal correction to Gibbs Free Energy 0.143593 Eh
Sum of electronic and zero-point Energies -1110.221830 Eh
Sum of electronic and thermal Energies -1110.209059 Eh
Sum of electronic and thermal Enthalpies -1110.208115 Eh
Sum of electronic and thermal Free Energies -1110.261576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 1.6854 0.0011 1.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7401 -87.8106 -100.8886 -10.9968 0.0013 0.0039

Report data Creative Commons License
This HTML file Creative Commons License