GENERAL INFO

Title: 000129289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 O 2
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: -1230.53337590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 -0.6033 1.0080 1.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4334 -127.9110 -112.7065 -6.2425 0.7089 -4.9953

JOB |

Energies

Energy Value Units
SCF Done: -1230.53339043 Eh
Zero-point correction 0.312574 Eh
Thermal correction to Energy 0.330614 Eh
Thermal correction to Enthalpy 0.331558 Eh
Thermal correction to Gibbs Free Energy 0.263294 Eh
Sum of electronic and zero-point Energies -1230.220817 Eh
Sum of electronic and thermal Energies -1230.202777 Eh
Sum of electronic and thermal Enthalpies -1230.201833 Eh
Sum of electronic and thermal Free Energies -1230.270096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4062 -0.7725 -0.8576 1.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1561 -124.3184 -115.2789 6.7885 -1.1144 7.7802

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