GENERAL INFO

Title: 000007207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 3
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: -1111.79852581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1382 0.4612 0.9350 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0592 -86.1861 -98.1781 4.9085 -7.3213 4.9960

JOB |

Energies

Energy Value Units
SCF Done: -1111.79853543 Eh
Zero-point correction 0.217474 Eh
Thermal correction to Energy 0.233106 Eh
Thermal correction to Enthalpy 0.234050 Eh
Thermal correction to Gibbs Free Energy 0.171229 Eh
Sum of electronic and zero-point Energies -1111.581061 Eh
Sum of electronic and thermal Energies -1111.565430 Eh
Sum of electronic and thermal Enthalpies -1111.564486 Eh
Sum of electronic and thermal Free Energies -1111.627307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 -0.6139 0.8358 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6900 -84.8617 -99.5585 3.4163 8.3412 -2.7758

Report data Creative Commons License
This HTML file Creative Commons License