GENERAL INFO

Title: 000231025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O
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: -623.461807622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4148 -0.9309 1.0688 2.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9522 -96.5059 -92.2805 4.3202 -5.5395 0.9546

JOB |

Energies

Energy Value Units
SCF Done: -623.461754268 Eh
Zero-point correction 0.372154 Eh
Thermal correction to Energy 0.388365 Eh
Thermal correction to Enthalpy 0.389309 Eh
Thermal correction to Gibbs Free Energy 0.330350 Eh
Sum of electronic and zero-point Energies -623.089600 Eh
Sum of electronic and thermal Energies -623.073389 Eh
Sum of electronic and thermal Enthalpies -623.072445 Eh
Sum of electronic and thermal Free Energies -623.131405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3891 0.9477 -1.0875 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6170 -96.6730 -92.4530 -4.4371 5.6925 1.1198

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