GENERAL INFO

Title: 000114442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -623.454026508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7064 -1.3547 -1.5984 3.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3827 -99.0837 -96.3044 6.2222 3.4108 -3.5156

JOB |

Energies

Energy Value Units
SCF Done: -623.454000139 Eh
Zero-point correction 0.367954 Eh
Thermal correction to Energy 0.385935 Eh
Thermal correction to Enthalpy 0.386880 Eh
Thermal correction to Gibbs Free Energy 0.323416 Eh
Sum of electronic and zero-point Energies -623.086046 Eh
Sum of electronic and thermal Energies -623.068065 Eh
Sum of electronic and thermal Enthalpies -623.067120 Eh
Sum of electronic and thermal Free Energies -623.130584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -1.4736 -1.5289 3.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2988 -99.7545 -95.8417 6.5442 2.9731 -3.4176

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