GENERAL INFO

Title: 000094684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 O 1
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: -1079.20234698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9341 0.9686 -1.3387 3.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8898 -98.3303 -107.6620 -4.0464 5.9706 5.3931

JOB |

Energies

Energy Value Units
SCF Done: -1079.20234243 Eh
Zero-point correction 0.292289 Eh
Thermal correction to Energy 0.309267 Eh
Thermal correction to Enthalpy 0.310211 Eh
Thermal correction to Gibbs Free Energy 0.246215 Eh
Sum of electronic and zero-point Energies -1078.910054 Eh
Sum of electronic and thermal Energies -1078.893075 Eh
Sum of electronic and thermal Enthalpies -1078.892131 Eh
Sum of electronic and thermal Free Energies -1078.956127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9023 -0.8836 1.4615 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6231 -98.0765 -107.8412 4.3471 -6.0307 5.0572

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