GENERAL INFO

Title: 000005590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.684620516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7512 -1.3238 1.4020 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4436 -117.9714 -104.4996 -7.9977 7.3223 1.3262

JOB |

Energies

Energy Value Units
SCF Done: -774.684622913 Eh
Zero-point correction 0.383651 Eh
Thermal correction to Energy 0.404036 Eh
Thermal correction to Enthalpy 0.404980 Eh
Thermal correction to Gibbs Free Energy 0.335278 Eh
Sum of electronic and zero-point Energies -774.300971 Eh
Sum of electronic and thermal Energies -774.280587 Eh
Sum of electronic and thermal Enthalpies -774.279642 Eh
Sum of electronic and thermal Free Energies -774.349345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 -1.2771 1.5548 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3148 -117.8781 -105.4098 -7.2981 8.3979 2.5410

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