GENERAL INFO

Title: 000113453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -699.532439688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1968 -0.5846 2.3816 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4282 -103.6934 -110.9136 -1.1973 7.9005 5.5727

JOB |

Energies

Energy Value Units
SCF Done: -699.532493331 Eh
Zero-point correction 0.380700 Eh
Thermal correction to Energy 0.399131 Eh
Thermal correction to Enthalpy 0.400075 Eh
Thermal correction to Gibbs Free Energy 0.335967 Eh
Sum of electronic and zero-point Energies -699.151794 Eh
Sum of electronic and thermal Energies -699.133362 Eh
Sum of electronic and thermal Enthalpies -699.132418 Eh
Sum of electronic and thermal Free Energies -699.196527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 0.4960 2.4020 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3769 -103.1762 -111.4982 -0.9119 -8.2298 -4.9310

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