GENERAL INFO

Title: 000111374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88510
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: -623.439033802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5883 0.4326 1.7034 3.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4090 -96.7333 -95.6998 -0.5376 -0.7377 -1.5045

JOB |

Energies

Energy Value Units
SCF Done: -623.439039187 Eh
Zero-point correction 0.365947 Eh
Thermal correction to Energy 0.384933 Eh
Thermal correction to Enthalpy 0.385877 Eh
Thermal correction to Gibbs Free Energy 0.316069 Eh
Sum of electronic and zero-point Energies -623.073093 Eh
Sum of electronic and thermal Energies -623.054106 Eh
Sum of electronic and thermal Enthalpies -623.053162 Eh
Sum of electronic and thermal Free Energies -623.122971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5070 1.4362 1.1992 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9344 -98.0073 -94.3921 -1.5047 -0.9336 0.0040

Report data Creative Commons License
This HTML file Creative Commons License