GENERAL INFO

Title: 000121803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 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: -1112.02330727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4451 3.1857 -3.4140 4.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0085 -92.6012 -93.5251 -4.8444 2.2462 2.5804

JOB |

Energies

Energy Value Units
SCF Done: -1112.02331573 Eh
Zero-point correction 0.230153 Eh
Thermal correction to Energy 0.247532 Eh
Thermal correction to Enthalpy 0.248476 Eh
Thermal correction to Gibbs Free Energy 0.182895 Eh
Sum of electronic and zero-point Energies -1111.793163 Eh
Sum of electronic and thermal Energies -1111.775784 Eh
Sum of electronic and thermal Enthalpies -1111.774840 Eh
Sum of electronic and thermal Free Energies -1111.840421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3436 -3.9849 2.4909 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8460 -92.7776 -92.0715 4.6745 -1.0140 1.9366

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