GENERAL INFO

Title: 000008362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.483492474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4839 1.3185 1.1731 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7214 -116.1708 -115.1963 0.1163 -2.0912 1.1848

JOB |

Energies

Energy Value Units
SCF Done: -847.483419929 Eh
Zero-point correction 0.344971 Eh
Thermal correction to Energy 0.363314 Eh
Thermal correction to Enthalpy 0.364258 Eh
Thermal correction to Gibbs Free Energy 0.299190 Eh
Sum of electronic and zero-point Energies -847.138449 Eh
Sum of electronic and thermal Energies -847.120106 Eh
Sum of electronic and thermal Enthalpies -847.119162 Eh
Sum of electronic and thermal Free Energies -847.184230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 -1.4245 -1.0513 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2487 -115.6599 -115.7711 0.9274 0.4394 1.2531

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