GENERAL INFO

Title: 000228644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.570688509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4973 0.5647 -1.2716 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1611 -98.3722 -102.9247 4.2597 -1.1338 1.0515

JOB |

Energies

Energy Value Units
SCF Done: -698.570575722 Eh
Zero-point correction 0.372598 Eh
Thermal correction to Energy 0.391683 Eh
Thermal correction to Enthalpy 0.392628 Eh
Thermal correction to Gibbs Free Energy 0.324047 Eh
Sum of electronic and zero-point Energies -698.197977 Eh
Sum of electronic and thermal Energies -698.178892 Eh
Sum of electronic and thermal Enthalpies -698.177948 Eh
Sum of electronic and thermal Free Energies -698.246529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 0.7255 1.4858 2.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7867 -98.4537 -102.3493 -4.6026 -1.9748 -0.9188

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