GENERAL INFO

Title: 000251438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155024
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: -736.616757528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2854 0.4973 0.1367 0.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4708 -102.4817 -103.2857 9.1625 -0.8292 -1.5627

JOB |

Energies

Energy Value Units
SCF Done: -736.616682483 Eh
Zero-point correction 0.380095 Eh
Thermal correction to Energy 0.398989 Eh
Thermal correction to Enthalpy 0.399933 Eh
Thermal correction to Gibbs Free Energy 0.331635 Eh
Sum of electronic and zero-point Energies -736.236587 Eh
Sum of electronic and thermal Energies -736.217693 Eh
Sum of electronic and thermal Enthalpies -736.216749 Eh
Sum of electronic and thermal Free Energies -736.285047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 -0.4304 -0.2614 0.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8418 -101.4691 -103.9054 -8.9579 -1.8296 -0.4666

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