GENERAL INFO

Title: 000222408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClO2
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: -1231.71552446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3300 -0.7265 -0.5187 0.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4935 -125.1469 -122.2232 -1.3550 -1.0698 -2.1330

JOB |

Energies

Energy Value Units
SCF Done: -1231.71552837 Eh
Zero-point correction 0.333288 Eh
Thermal correction to Energy 0.352390 Eh
Thermal correction to Enthalpy 0.353335 Eh
Thermal correction to Gibbs Free Energy 0.284008 Eh
Sum of electronic and zero-point Energies -1231.382240 Eh
Sum of electronic and thermal Energies -1231.363138 Eh
Sum of electronic and thermal Enthalpies -1231.362194 Eh
Sum of electronic and thermal Free Energies -1231.431521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 0.6147 0.6390 0.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3997 -124.4990 -123.1387 0.6188 1.0641 -2.6537

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