GENERAL INFO

Title: 000193199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 2
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: -736.659846481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1475 -0.4715 -4.0214 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9274 -103.3846 -110.4783 2.8644 -1.7066 -5.3934

JOB |

Energies

Energy Value Units
SCF Done: -736.659846188 Eh
Zero-point correction 0.379401 Eh
Thermal correction to Energy 0.398471 Eh
Thermal correction to Enthalpy 0.399416 Eh
Thermal correction to Gibbs Free Energy 0.333373 Eh
Sum of electronic and zero-point Energies -736.280445 Eh
Sum of electronic and thermal Energies -736.261375 Eh
Sum of electronic and thermal Enthalpies -736.260431 Eh
Sum of electronic and thermal Free Energies -736.326473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1956 0.1957 -4.0301 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2759 -102.5467 -110.9056 2.6816 1.2072 5.4126

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