GENERAL INFO

Title: 000103851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83436
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: -584.159757207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -1.5352 0.4591 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6605 -93.0588 -83.4767 6.8358 -5.5607 2.1786

JOB |

Energies

Energy Value Units
SCF Done: -584.159749872 Eh
Zero-point correction 0.337033 Eh
Thermal correction to Energy 0.355755 Eh
Thermal correction to Enthalpy 0.356699 Eh
Thermal correction to Gibbs Free Energy 0.286989 Eh
Sum of electronic and zero-point Energies -583.822717 Eh
Sum of electronic and thermal Energies -583.803995 Eh
Sum of electronic and thermal Enthalpies -583.803051 Eh
Sum of electronic and thermal Free Energies -583.872761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -1.4392 -0.7071 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3709 -91.9900 -84.7401 -5.6618 -6.6166 -3.6475

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