GENERAL INFO

Title: 000169268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.088185301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6313 -0.4466 0.2743 0.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4412 -88.8582 -95.7050 -6.1721 3.7716 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -658.088186072 Eh
Zero-point correction 0.321000 Eh
Thermal correction to Energy 0.339044 Eh
Thermal correction to Enthalpy 0.339989 Eh
Thermal correction to Gibbs Free Energy 0.270837 Eh
Sum of electronic and zero-point Energies -657.767186 Eh
Sum of electronic and thermal Energies -657.749142 Eh
Sum of electronic and thermal Enthalpies -657.748197 Eh
Sum of electronic and thermal Free Energies -657.817349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6221 -0.4551 0.2820 0.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7858 -88.6112 -95.7499 -6.2761 3.8469 0.5114

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