GENERAL INFO

Title: 000278476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.322701253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1673 -2.0509 0.5928 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2514 -105.6221 -103.4228 3.5950 -1.3144 5.1485

JOB |

Energies

Energy Value Units
SCF Done: -771.322674574 Eh
Zero-point correction 0.328130 Eh
Thermal correction to Energy 0.348992 Eh
Thermal correction to Enthalpy 0.349936 Eh
Thermal correction to Gibbs Free Energy 0.275875 Eh
Sum of electronic and zero-point Energies -770.994545 Eh
Sum of electronic and thermal Energies -770.973683 Eh
Sum of electronic and thermal Enthalpies -770.972739 Eh
Sum of electronic and thermal Free Energies -771.046800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1241 -2.0824 0.4788 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5075 -106.9932 -102.6995 1.6146 -0.4949 4.7659

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