GENERAL INFO

Title: 000103499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.223639958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 -1.3803 -0.3216 1.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9177 -93.9118 -95.0241 -7.2615 -0.2584 -1.7626

JOB |

Energies

Energy Value Units
SCF Done: -622.223634711 Eh
Zero-point correction 0.344404 Eh
Thermal correction to Energy 0.362436 Eh
Thermal correction to Enthalpy 0.363380 Eh
Thermal correction to Gibbs Free Energy 0.299340 Eh
Sum of electronic and zero-point Energies -621.879230 Eh
Sum of electronic and thermal Energies -621.861199 Eh
Sum of electronic and thermal Enthalpies -621.860254 Eh
Sum of electronic and thermal Free Energies -621.924294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -1.3861 0.1873 1.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4350 -94.7599 -94.6927 6.7363 0.6629 1.9631

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