GENERAL INFO

Title: 000102579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.444306598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4232 0.2549 1.3447 2.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0981 -97.0734 -100.3462 -2.1960 -6.4080 -1.4081

JOB |

Energies

Energy Value Units
SCF Done: -661.444305885 Eh
Zero-point correction 0.375291 Eh
Thermal correction to Energy 0.392745 Eh
Thermal correction to Enthalpy 0.393689 Eh
Thermal correction to Gibbs Free Energy 0.331567 Eh
Sum of electronic and zero-point Energies -661.069015 Eh
Sum of electronic and thermal Energies -661.051561 Eh
Sum of electronic and thermal Enthalpies -661.050617 Eh
Sum of electronic and thermal Free Energies -661.112739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4145 0.2545 1.3603 2.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1681 -97.0666 -100.4691 -2.1779 -6.5716 -1.4113

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