GENERAL INFO

Title: 000070166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1188.08577919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4047 -2.1752 -2.1360 7.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2960 -97.6341 -110.8176 0.6558 0.5907 -2.0871

JOB |

Energies

Energy Value Units
SCF Done: -1188.08586160 Eh
Zero-point correction 0.245135 Eh
Thermal correction to Energy 0.261754 Eh
Thermal correction to Enthalpy 0.262698 Eh
Thermal correction to Gibbs Free Energy 0.200223 Eh
Sum of electronic and zero-point Energies -1187.840726 Eh
Sum of electronic and thermal Energies -1187.824108 Eh
Sum of electronic and thermal Enthalpies -1187.823163 Eh
Sum of electronic and thermal Free Energies -1187.885638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4548 -0.2307 -2.9330 7.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7299 -100.2698 -108.3906 1.7968 1.1498 6.2230

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