GENERAL INFO

Title: 000249576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.767572344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5555 -1.6536 1.4670 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7617 -105.2833 -106.4727 -5.0663 4.1602 1.8281

JOB |

Energies

Energy Value Units
SCF Done: -773.767520442 Eh
Zero-point correction 0.376240 Eh
Thermal correction to Energy 0.396667 Eh
Thermal correction to Enthalpy 0.397611 Eh
Thermal correction to Gibbs Free Energy 0.326416 Eh
Sum of electronic and zero-point Energies -773.391280 Eh
Sum of electronic and thermal Energies -773.370853 Eh
Sum of electronic and thermal Enthalpies -773.369909 Eh
Sum of electronic and thermal Free Energies -773.441105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3652 1.9844 1.5063 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4644 -106.3045 -106.6964 -5.9255 -4.1888 -2.4169

Report data Creative Commons License
This HTML file Creative Commons License