GENERAL INFO

Title: 000129356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -809.337438339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9588 -1.2810 -1.5132 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3990 -107.6088 -108.6531 0.9412 -2.2986 2.9828

JOB |

Energies

Energy Value Units
SCF Done: -809.337436606 Eh
Zero-point correction 0.336573 Eh
Thermal correction to Energy 0.356004 Eh
Thermal correction to Enthalpy 0.356948 Eh
Thermal correction to Gibbs Free Energy 0.288725 Eh
Sum of electronic and zero-point Energies -809.000863 Eh
Sum of electronic and thermal Energies -808.981433 Eh
Sum of electronic and thermal Enthalpies -808.980488 Eh
Sum of electronic and thermal Free Energies -809.048712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9865 1.7240 -0.9503 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7161 -105.8129 -110.5907 0.6849 2.2370 -1.7570

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