GENERAL INFO

Title: 000168631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103070
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: -809.337148579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6108 0.8312 -3.4223 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7030 -106.3430 -107.3872 -7.7399 20.8658 1.1585

JOB |

Energies

Energy Value Units
SCF Done: -809.337124079 Eh
Zero-point correction 0.335011 Eh
Thermal correction to Energy 0.355176 Eh
Thermal correction to Enthalpy 0.356120 Eh
Thermal correction to Gibbs Free Energy 0.287080 Eh
Sum of electronic and zero-point Energies -809.002113 Eh
Sum of electronic and thermal Energies -808.981948 Eh
Sum of electronic and thermal Enthalpies -808.981004 Eh
Sum of electronic and thermal Free Energies -809.050045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7169 1.7115 2.9502 5.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6917 -104.6028 -107.4564 9.8814 18.0430 0.3167

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