GENERAL INFO

Title: 000288207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O
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: -661.501990156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4208 -0.4115 -0.4779 1.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8478 -102.6233 -100.0306 2.2152 1.1266 -1.1605

JOB |

Energies

Energy Value Units
SCF Done: -661.502097762 Eh
Zero-point correction 0.376308 Eh
Thermal correction to Energy 0.393672 Eh
Thermal correction to Enthalpy 0.394616 Eh
Thermal correction to Gibbs Free Energy 0.333459 Eh
Sum of electronic and zero-point Energies -661.125790 Eh
Sum of electronic and thermal Energies -661.108426 Eh
Sum of electronic and thermal Enthalpies -661.107482 Eh
Sum of electronic and thermal Free Energies -661.168639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4538 0.3106 0.4540 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2406 -102.2424 -99.9716 -2.7941 -1.2527 -0.9811

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