GENERAL INFO

Title: 000064859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1306.87377916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 0.5693 1.8679 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3094 -120.9104 -137.8658 0.4806 3.2798 6.4344

JOB |

Energies

Energy Value Units
SCF Done: -1306.87371808 Eh
Zero-point correction 0.337573 Eh
Thermal correction to Energy 0.357481 Eh
Thermal correction to Enthalpy 0.358425 Eh
Thermal correction to Gibbs Free Energy 0.287613 Eh
Sum of electronic and zero-point Energies -1306.536145 Eh
Sum of electronic and thermal Energies -1306.516237 Eh
Sum of electronic and thermal Enthalpies -1306.515293 Eh
Sum of electronic and thermal Free Energies -1306.586105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3544 -1.5175 1.2062 1.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0481 -139.3674 -118.7131 -2.3494 1.6223 0.8612

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