GENERAL INFO

Title: 000174507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 O 4 P 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: -1308.38590360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -0.9010 -3.1469 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2768 -139.9290 -150.7192 9.6047 33.4805 -5.3796

JOB |

Energies

Energy Value Units
SCF Done: -1308.38589426 Eh
Zero-point correction 0.475341 Eh
Thermal correction to Energy 0.503228 Eh
Thermal correction to Enthalpy 0.504172 Eh
Thermal correction to Gibbs Free Energy 0.412649 Eh
Sum of electronic and zero-point Energies -1307.910553 Eh
Sum of electronic and thermal Energies -1307.882666 Eh
Sum of electronic and thermal Enthalpies -1307.881722 Eh
Sum of electronic and thermal Free Energies -1307.973246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9267 0.8522 -3.1568 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2790 -139.8417 -150.6387 8.6939 -31.8269 5.3276

Report data Creative Commons License
This HTML file Creative Commons License