GENERAL INFO

Title: 000274346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.666390178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5749 -0.7223 -1.5179 1.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0833 -107.6418 -106.5470 1.1387 8.6466 -2.4641

JOB |

Energies

Energy Value Units
SCF Done: -736.666331677 Eh
Zero-point correction 0.377991 Eh
Thermal correction to Energy 0.398213 Eh
Thermal correction to Enthalpy 0.399157 Eh
Thermal correction to Gibbs Free Energy 0.327876 Eh
Sum of electronic and zero-point Energies -736.288341 Eh
Sum of electronic and thermal Energies -736.268119 Eh
Sum of electronic and thermal Enthalpies -736.267175 Eh
Sum of electronic and thermal Free Energies -736.338455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5049 -0.5613 1.6083 1.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1469 -106.4060 -107.8275 -2.4621 8.8237 0.8940

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