GENERAL INFO

Title: 000102770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81786
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: -623.439618917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3287 -1.1606 0.6276 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1305 -96.0663 -95.9271 4.9280 -0.3824 1.5646

JOB |

Energies

Energy Value Units
SCF Done: -623.439584213 Eh
Zero-point correction 0.371205 Eh
Thermal correction to Energy 0.387892 Eh
Thermal correction to Enthalpy 0.388837 Eh
Thermal correction to Gibbs Free Energy 0.326989 Eh
Sum of electronic and zero-point Energies -623.068379 Eh
Sum of electronic and thermal Energies -623.051692 Eh
Sum of electronic and thermal Enthalpies -623.050748 Eh
Sum of electronic and thermal Free Energies -623.112595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 -1.2007 0.5811 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4629 -96.0684 -95.8050 4.9790 -0.1584 1.5312

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