GENERAL INFO

Title: 000095829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1074.46631498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5618 -3.0030 -0.0704 5.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3992 -100.0662 -94.9866 -0.4368 -0.0936 -0.1195

JOB |

Energies

Energy Value Units
SCF Done: -1074.46632245 Eh
Zero-point correction 0.205390 Eh
Thermal correction to Energy 0.218296 Eh
Thermal correction to Enthalpy 0.219240 Eh
Thermal correction to Gibbs Free Energy 0.163730 Eh
Sum of electronic and zero-point Energies -1074.260932 Eh
Sum of electronic and thermal Energies -1074.248027 Eh
Sum of electronic and thermal Enthalpies -1074.247083 Eh
Sum of electronic and thermal Free Energies -1074.302592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6301 -2.8975 0.0092 5.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0217 -99.8930 -94.9839 -1.0464 -0.0758 0.0141

Report data Creative Commons License
This HTML file Creative Commons License