GENERAL INFO

Title: 000208863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2
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: -700.967143159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8075 1.6834 -1.1090 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3572 -100.6375 -101.4777 -1.1753 -1.6140 -0.4001

JOB |

Energies

Energy Value Units
SCF Done: -700.967069671 Eh
Zero-point correction 0.416176 Eh
Thermal correction to Energy 0.438296 Eh
Thermal correction to Enthalpy 0.439240 Eh
Thermal correction to Gibbs Free Energy 0.359546 Eh
Sum of electronic and zero-point Energies -700.550894 Eh
Sum of electronic and thermal Energies -700.528774 Eh
Sum of electronic and thermal Enthalpies -700.527830 Eh
Sum of electronic and thermal Free Energies -700.607524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2999 0.5830 -1.3045 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8087 -100.8637 -101.1769 1.0607 1.1303 -1.3090

Report data Creative Commons License
This HTML file Creative Commons License