GENERAL INFO

Title: 000269681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO3
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: -955.957567441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1557 -0.6254 -1.6632 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2946 -75.4724 -71.7820 12.0615 -2.6704 0.2254

JOB |

Energies

Energy Value Units
SCF Done: -955.957564510 Eh
Zero-point correction 0.128856 Eh
Thermal correction to Energy 0.139336 Eh
Thermal correction to Enthalpy 0.140280 Eh
Thermal correction to Gibbs Free Energy 0.090207 Eh
Sum of electronic and zero-point Energies -955.828708 Eh
Sum of electronic and thermal Energies -955.818229 Eh
Sum of electronic and thermal Enthalpies -955.817285 Eh
Sum of electronic and thermal Free Energies -955.867358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2332 -0.8232 1.5147 2.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4201 -73.9134 -70.2654 -13.3697 -3.5667 0.8995

Report data Creative Commons License
This HTML file Creative Commons License