GENERAL INFO

Title: 000187696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 5 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: -1189.66898308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 1.0210 0.9971 1.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7657 -109.6269 -125.3249 7.5394 4.0811 -13.9679

JOB |

Energies

Energy Value Units
SCF Done: -1189.66892812 Eh
Zero-point correction 0.383525 Eh
Thermal correction to Energy 0.407652 Eh
Thermal correction to Enthalpy 0.408596 Eh
Thermal correction to Gibbs Free Energy 0.325045 Eh
Sum of electronic and zero-point Energies -1189.285403 Eh
Sum of electronic and thermal Energies -1189.261276 Eh
Sum of electronic and thermal Enthalpies -1189.260332 Eh
Sum of electronic and thermal Free Energies -1189.343884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 0.8888 -1.3342 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1680 -108.2487 -128.8172 7.5106 8.8677 -8.6199

Report data Creative Commons License
This HTML file Creative Commons License