GENERAL INFO

Title: 000103655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.535018710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4090 0.2864 0.0543 3.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0242 -97.8063 -116.1983 4.3687 0.7297 7.3700

JOB |

Energies

Energy Value Units
SCF Done: -884.535010083 Eh
Zero-point correction 0.341794 Eh
Thermal correction to Energy 0.362012 Eh
Thermal correction to Enthalpy 0.362956 Eh
Thermal correction to Gibbs Free Energy 0.293118 Eh
Sum of electronic and zero-point Energies -884.193216 Eh
Sum of electronic and thermal Energies -884.172998 Eh
Sum of electronic and thermal Enthalpies -884.172054 Eh
Sum of electronic and thermal Free Energies -884.241892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4005 -0.3699 -0.0671 3.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0130 -95.4158 -118.7833 4.5289 0.3116 -0.0798

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