GENERAL INFO

Title: 000117165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89732
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: -736.630791115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9099 -0.0370 -4.0304 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1115 -105.9755 -109.2402 7.6147 6.6658 0.5287

JOB |

Energies

Energy Value Units
SCF Done: -736.630704027 Eh
Zero-point correction 0.373498 Eh
Thermal correction to Energy 0.395020 Eh
Thermal correction to Enthalpy 0.395964 Eh
Thermal correction to Gibbs Free Energy 0.320734 Eh
Sum of electronic and zero-point Energies -736.257206 Eh
Sum of electronic and thermal Energies -736.235684 Eh
Sum of electronic and thermal Enthalpies -736.234740 Eh
Sum of electronic and thermal Free Energies -736.309970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9037 -0.8187 3.9512 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8046 -106.0205 -109.9190 -8.6631 5.2222 0.1517

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