GENERAL INFO

Title: 000104423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -848.638369269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 0.3915 -4.5819 4.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7725 -110.5917 -120.1752 8.1007 9.5040 5.5367

JOB |

Energies

Energy Value Units
SCF Done: -848.638349986 Eh
Zero-point correction 0.364092 Eh
Thermal correction to Energy 0.386318 Eh
Thermal correction to Enthalpy 0.387262 Eh
Thermal correction to Gibbs Free Energy 0.307732 Eh
Sum of electronic and zero-point Energies -848.274258 Eh
Sum of electronic and thermal Energies -848.252032 Eh
Sum of electronic and thermal Enthalpies -848.251087 Eh
Sum of electronic and thermal Free Energies -848.330618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 0.8332 -4.5149 4.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5857 -111.6146 -119.3088 7.1348 11.0860 6.8783

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