GENERAL INFO

Title: 000124730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -584.202142579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7351 -1.4479 -0.8888 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9672 -87.9363 -88.4024 5.6734 3.2259 1.1632

JOB |

Energies

Energy Value Units
SCF Done: -584.202144022 Eh
Zero-point correction 0.344494 Eh
Thermal correction to Energy 0.359230 Eh
Thermal correction to Enthalpy 0.360174 Eh
Thermal correction to Gibbs Free Energy 0.305490 Eh
Sum of electronic and zero-point Energies -583.857650 Eh
Sum of electronic and thermal Energies -583.842914 Eh
Sum of electronic and thermal Enthalpies -583.841970 Eh
Sum of electronic and thermal Free Energies -583.896654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -1.4118 -0.9286 1.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0954 -87.7302 -88.3818 5.4999 3.3258 1.2226

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