GENERAL INFO

Title: 000293461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2
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: -956.919569630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 0.0026 -1.6207 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5725 -68.5107 -82.1522 -0.0047 1.9809 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -956.919570416 Eh
Zero-point correction 0.133954 Eh
Thermal correction to Energy 0.144238 Eh
Thermal correction to Enthalpy 0.145183 Eh
Thermal correction to Gibbs Free Energy 0.096819 Eh
Sum of electronic and zero-point Energies -956.785617 Eh
Sum of electronic and thermal Energies -956.775332 Eh
Sum of electronic and thermal Enthalpies -956.774388 Eh
Sum of electronic and thermal Free Energies -956.822752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6261 0.0007 -1.6006 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4444 -68.5106 -81.9890 -0.0027 2.6740 0.0032

Report data Creative Commons License
This HTML file Creative Commons License