GENERAL INFO

Title: 000054214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1228.30494378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7520 0.8993 -1.6171 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2442 -103.0311 -110.0991 -15.2197 2.2152 2.6326

JOB |

Energies

Energy Value Units
SCF Done: -1228.30500659 Eh
Zero-point correction 0.278660 Eh
Thermal correction to Energy 0.297503 Eh
Thermal correction to Enthalpy 0.298447 Eh
Thermal correction to Gibbs Free Energy 0.227016 Eh
Sum of electronic and zero-point Energies -1228.026347 Eh
Sum of electronic and thermal Energies -1228.007504 Eh
Sum of electronic and thermal Enthalpies -1228.006560 Eh
Sum of electronic and thermal Free Energies -1228.077991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9676 0.4967 -1.5418 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4593 -108.3854 -111.0895 -19.1710 4.8970 4.2507

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