GENERAL INFO

Title: 000074245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 1
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: -665.092965227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -1.6987 -0.3728 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7969 -110.5181 -99.7156 0.0006 0.0011 -0.5613

JOB |

Energies

Energy Value Units
SCF Done: -665.092851065 Eh
Zero-point correction 0.440282 Eh
Thermal correction to Energy 0.462550 Eh
Thermal correction to Enthalpy 0.463494 Eh
Thermal correction to Gibbs Free Energy 0.385205 Eh
Sum of electronic and zero-point Energies -664.652569 Eh
Sum of electronic and thermal Energies -664.630301 Eh
Sum of electronic and thermal Enthalpies -664.629357 Eh
Sum of electronic and thermal Free Energies -664.707646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -1.6538 0.5377 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7964 -110.3202 -99.9573 0.0047 0.0051 1.6524

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