GENERAL INFO

Title: 000117237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -771.344145185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2328 -1.0884 1.6399 5.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7386 -113.0153 -101.8468 -4.4392 8.1090 0.6879

JOB |

Energies

Energy Value Units
SCF Done: -771.344144468 Eh
Zero-point correction 0.331576 Eh
Thermal correction to Energy 0.351054 Eh
Thermal correction to Enthalpy 0.351999 Eh
Thermal correction to Gibbs Free Energy 0.279331 Eh
Sum of electronic and zero-point Energies -771.012568 Eh
Sum of electronic and thermal Energies -770.993090 Eh
Sum of electronic and thermal Enthalpies -770.992146 Eh
Sum of electronic and thermal Free Energies -771.064813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2290 1.0190 1.6956 5.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8413 -112.8883 -102.0496 -4.0198 -8.7988 -1.0319

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