GENERAL INFO

Title: 000113420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -625.827655918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7179 -0.2366 -0.3845 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4391 -97.4821 -97.1296 0.1991 0.3822 2.3385

JOB |

Energies

Energy Value Units
SCF Done: -625.827628056 Eh
Zero-point correction 0.411486 Eh
Thermal correction to Energy 0.431747 Eh
Thermal correction to Enthalpy 0.432691 Eh
Thermal correction to Gibbs Free Energy 0.364234 Eh
Sum of electronic and zero-point Energies -625.416143 Eh
Sum of electronic and thermal Energies -625.395881 Eh
Sum of electronic and thermal Enthalpies -625.394937 Eh
Sum of electronic and thermal Free Energies -625.463394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7155 -0.2559 0.3827 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4337 -97.4945 -97.1054 -0.0801 0.3955 -2.3449

Report data Creative Commons License
This HTML file Creative Commons License