GENERAL INFO

Title: 000173650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 3
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: -925.945722671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3472 -0.7856 3.4910 3.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6953 -121.7245 -141.5579 11.2236 -9.9168 -3.7132

JOB |

Energies

Energy Value Units
SCF Done: -925.945624883 Eh
Zero-point correction 0.403616 Eh
Thermal correction to Energy 0.424416 Eh
Thermal correction to Enthalpy 0.425360 Eh
Thermal correction to Gibbs Free Energy 0.351700 Eh
Sum of electronic and zero-point Energies -925.542009 Eh
Sum of electronic and thermal Energies -925.521209 Eh
Sum of electronic and thermal Enthalpies -925.520264 Eh
Sum of electronic and thermal Free Energies -925.593925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 0.3856 -3.5604 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2987 -122.9686 -140.6430 -10.0656 10.7430 -5.7426

Report data Creative Commons License
This HTML file Creative Commons License