GENERAL INFO

Title: 000084151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 O 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: -1035.23106469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5568 -0.0511 -0.0025 5.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8967 -92.7382 -89.2669 -0.6756 -0.0134 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1035.23108828 Eh
Zero-point correction 0.177770 Eh
Thermal correction to Energy 0.189420 Eh
Thermal correction to Enthalpy 0.190364 Eh
Thermal correction to Gibbs Free Energy 0.138271 Eh
Sum of electronic and zero-point Energies -1035.053318 Eh
Sum of electronic and thermal Energies -1035.041669 Eh
Sum of electronic and thermal Enthalpies -1035.040724 Eh
Sum of electronic and thermal Free Energies -1035.092817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5463 -0.3445 -0.0020 5.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8359 -92.9302 -89.2670 -2.0393 -0.0092 0.0102

Report data Creative Commons License
This HTML file Creative Commons License