GENERAL INFO

Title: 000008653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8561
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: -1035.21158436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6401 2.8545 0.0011 3.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8317 -99.8018 -88.0412 -3.9932 -0.0173 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1035.21156218 Eh
Zero-point correction 0.177390 Eh
Thermal correction to Energy 0.189027 Eh
Thermal correction to Enthalpy 0.189972 Eh
Thermal correction to Gibbs Free Energy 0.138076 Eh
Sum of electronic and zero-point Energies -1035.034172 Eh
Sum of electronic and thermal Energies -1035.022535 Eh
Sum of electronic and thermal Enthalpies -1035.021591 Eh
Sum of electronic and thermal Free Energies -1035.073486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4611 -3.0104 -0.0048 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2260 -99.6919 -88.0420 -5.7054 0.0062 -0.0364

Report data Creative Commons License
This HTML file Creative Commons License