GENERAL INFO

Title: 000060968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45217
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: -736.666318294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7680 1.5949 -0.7614 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9483 -110.1162 -105.1421 -5.0262 3.9994 2.4550

JOB |

Energies

Energy Value Units
SCF Done: -736.666235969 Eh
Zero-point correction 0.379680 Eh
Thermal correction to Energy 0.397772 Eh
Thermal correction to Enthalpy 0.398716 Eh
Thermal correction to Gibbs Free Energy 0.334605 Eh
Sum of electronic and zero-point Energies -736.286556 Eh
Sum of electronic and thermal Energies -736.268464 Eh
Sum of electronic and thermal Enthalpies -736.267520 Eh
Sum of electronic and thermal Free Energies -736.331631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7851 1.3520 1.1252 1.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1406 -108.7786 -106.5598 3.9801 5.3022 -3.4106

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