GENERAL INFO

Title: 000115852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.510497987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 2.0241 -0.1181 2.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3738 -110.1849 -97.3749 -3.1820 -0.1524 -0.4226

JOB |

Energies

Energy Value Units
SCF Done: -661.510427405 Eh
Zero-point correction 0.379485 Eh
Thermal correction to Energy 0.395243 Eh
Thermal correction to Enthalpy 0.396187 Eh
Thermal correction to Gibbs Free Energy 0.339370 Eh
Sum of electronic and zero-point Energies -661.130942 Eh
Sum of electronic and thermal Energies -661.115184 Eh
Sum of electronic and thermal Enthalpies -661.114240 Eh
Sum of electronic and thermal Free Energies -661.171057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 -2.0290 -0.1049 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2593 -110.3555 -97.3883 -2.9930 0.1934 0.4880

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