GENERAL INFO

Title: 000106807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86342
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: -622.212508827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9081 -1.5545 -0.8381 1.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3051 -96.5627 -93.9177 -1.1525 -3.8966 -1.1269

JOB |

Energies

Energy Value Units
SCF Done: -622.212505968 Eh
Zero-point correction 0.343396 Eh
Thermal correction to Energy 0.361821 Eh
Thermal correction to Enthalpy 0.362766 Eh
Thermal correction to Gibbs Free Energy 0.295978 Eh
Sum of electronic and zero-point Energies -621.869110 Eh
Sum of electronic and thermal Energies -621.850685 Eh
Sum of electronic and thermal Enthalpies -621.849740 Eh
Sum of electronic and thermal Free Energies -621.916528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 -1.5631 -0.8261 1.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4019 -96.5744 -93.9380 -1.1398 -3.7547 -1.0874

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