GENERAL INFO

Title: 000112122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.220999823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0967 0.9592 1.6570 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7570 -97.4845 -107.8032 0.4811 -0.5425 -0.5225

JOB |

Energies

Energy Value Units
SCF Done: -734.221031880 Eh
Zero-point correction 0.332494 Eh
Thermal correction to Energy 0.352236 Eh
Thermal correction to Enthalpy 0.353181 Eh
Thermal correction to Gibbs Free Energy 0.282365 Eh
Sum of electronic and zero-point Energies -733.888537 Eh
Sum of electronic and thermal Energies -733.868795 Eh
Sum of electronic and thermal Enthalpies -733.867851 Eh
Sum of electronic and thermal Free Energies -733.938666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1334 -1.2332 1.4097 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3467 -97.8956 -107.8570 0.5607 -0.2264 2.8127

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