GENERAL INFO

Title: 000006610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3504
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: -774.702793988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0012 -0.1296 0.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8124 -98.1645 -115.4693 4.7303 0.0237 0.1104

JOB |

Energies

Energy Value Units
SCF Done: -774.702785993 Eh
Zero-point correction 0.382629 Eh
Thermal correction to Energy 0.403545 Eh
Thermal correction to Enthalpy 0.404489 Eh
Thermal correction to Gibbs Free Energy 0.335324 Eh
Sum of electronic and zero-point Energies -774.320157 Eh
Sum of electronic and thermal Energies -774.299241 Eh
Sum of electronic and thermal Enthalpies -774.298297 Eh
Sum of electronic and thermal Free Energies -774.367462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 0.1296 0.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7497 -98.2269 -115.4672 -4.8523 0.0026 0.0063

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