GENERAL INFO

Title: 000243400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2
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: -884.427089826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5808 -0.2043 2.0898 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3414 -66.0202 -70.6966 -0.4342 6.6195 0.4137

JOB |

Energies

Energy Value Units
SCF Done: -884.427017693 Eh
Zero-point correction 0.189977 Eh
Thermal correction to Energy 0.202574 Eh
Thermal correction to Enthalpy 0.203518 Eh
Thermal correction to Gibbs Free Energy 0.148763 Eh
Sum of electronic and zero-point Energies -884.237040 Eh
Sum of electronic and thermal Energies -884.224444 Eh
Sum of electronic and thermal Enthalpies -884.223500 Eh
Sum of electronic and thermal Free Energies -884.278255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6027 0.2722 -2.0437 4.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8103 -66.0896 -70.6140 -0.7478 5.8979 0.5882

Report data Creative Commons License
This HTML file Creative Commons License