GENERAL INFO

Title: 000228765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142115
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: -884.429867957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8938 0.7553 -2.0694 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6323 -72.3168 -69.8453 -8.9077 -0.5576 -2.0674

JOB |

Energies

Energy Value Units
SCF Done: -884.429756663 Eh
Zero-point correction 0.190215 Eh
Thermal correction to Energy 0.201716 Eh
Thermal correction to Enthalpy 0.202660 Eh
Thermal correction to Gibbs Free Energy 0.150857 Eh
Sum of electronic and zero-point Energies -884.239541 Eh
Sum of electronic and thermal Energies -884.228040 Eh
Sum of electronic and thermal Enthalpies -884.227096 Eh
Sum of electronic and thermal Free Energies -884.278899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7628 -1.0921 1.9688 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3033 -69.9958 -70.1726 9.3460 2.1444 -2.9220

Report data Creative Commons License
This HTML file Creative Commons License