GENERAL INFO

Title: 000070167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1069.29896073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7995 5.6224 -0.9161 5.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3876 -107.0239 -106.9884 -6.5352 2.7860 -0.2781

JOB |

Energies

Energy Value Units
SCF Done: -1069.29887129 Eh
Zero-point correction 0.243300 Eh
Thermal correction to Energy 0.259522 Eh
Thermal correction to Enthalpy 0.260466 Eh
Thermal correction to Gibbs Free Energy 0.198444 Eh
Sum of electronic and zero-point Energies -1069.055571 Eh
Sum of electronic and thermal Energies -1069.039349 Eh
Sum of electronic and thermal Enthalpies -1069.038405 Eh
Sum of electronic and thermal Free Energies -1069.100428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0570 5.5969 0.3622 5.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5935 -106.4279 -107.1671 -5.0085 1.9217 -0.9662

Report data Creative Commons License
This HTML file Creative Commons License