GENERAL INFO

Title: 000227199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143388
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: -812.996786474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0071 0.5832 -0.1143 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6364 -106.9436 -120.1597 4.4820 -9.5275 8.1682

JOB |

Energies

Energy Value Units
SCF Done: -812.996733266 Eh
Zero-point correction 0.406873 Eh
Thermal correction to Energy 0.427440 Eh
Thermal correction to Enthalpy 0.428384 Eh
Thermal correction to Gibbs Free Energy 0.354988 Eh
Sum of electronic and zero-point Energies -812.589860 Eh
Sum of electronic and thermal Energies -812.569294 Eh
Sum of electronic and thermal Enthalpies -812.568350 Eh
Sum of electronic and thermal Free Energies -812.641745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 -0.5124 0.1295 1.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0274 -106.6977 -121.1782 -4.2262 9.1107 8.1319

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