GENERAL INFO

Title: 000227198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O3
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: -812.998173761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0522 1.1060 -0.2723 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7002 -104.8283 -119.0338 2.1387 -11.9172 2.8466

JOB |

Energies

Energy Value Units
SCF Done: -812.998131819 Eh
Zero-point correction 0.406727 Eh
Thermal correction to Energy 0.428361 Eh
Thermal correction to Enthalpy 0.429305 Eh
Thermal correction to Gibbs Free Energy 0.352569 Eh
Sum of electronic and zero-point Energies -812.591405 Eh
Sum of electronic and thermal Energies -812.569771 Eh
Sum of electronic and thermal Enthalpies -812.568827 Eh
Sum of electronic and thermal Free Energies -812.645563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 1.0998 0.3002 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0418 -104.8398 -119.7368 -1.9374 -11.7293 -2.8201

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