GENERAL INFO

Title: 000053224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 O 4
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: -1647.43210592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3686 -1.5625 -2.0372 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4564 -110.8152 -115.6735 0.1587 -4.6511 5.6177

JOB |

Energies

Energy Value Units
SCF Done: -1647.43207352 Eh
Zero-point correction 0.232206 Eh
Thermal correction to Energy 0.251902 Eh
Thermal correction to Enthalpy 0.252846 Eh
Thermal correction to Gibbs Free Energy 0.183481 Eh
Sum of electronic and zero-point Energies -1647.199868 Eh
Sum of electronic and thermal Energies -1647.180172 Eh
Sum of electronic and thermal Enthalpies -1647.179228 Eh
Sum of electronic and thermal Free Energies -1647.248592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5347 1.0832 1.9837 5.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1438 -111.1937 -115.3663 -0.4981 4.1419 6.1573

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