GENERAL INFO

Title: 000095267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.748024550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6896 0.8040 -0.1177 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6120 -110.1648 -114.9502 3.0762 0.5448 0.4114

JOB |

Energies

Energy Value Units
SCF Done: -812.747948428 Eh
Zero-point correction 0.392441 Eh
Thermal correction to Energy 0.412518 Eh
Thermal correction to Enthalpy 0.413462 Eh
Thermal correction to Gibbs Free Energy 0.338512 Eh
Sum of electronic and zero-point Energies -812.355507 Eh
Sum of electronic and thermal Energies -812.335431 Eh
Sum of electronic and thermal Enthalpies -812.334487 Eh
Sum of electronic and thermal Free Energies -812.409437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6773 -0.8080 0.2645 2.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6785 -110.0716 -114.9904 -2.9151 -0.2715 -0.2467

Report data Creative Commons License
This HTML file Creative Commons License