GENERAL INFO

Title: 000068420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 7 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: -1678.81367252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 0.0821 0.6629 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2266 -161.2279 -167.7479 0.2346 -0.0987 -0.0833

JOB |

Energies

Energy Value Units
SCF Done: -1678.81351821 Eh
Zero-point correction 0.375444 Eh
Thermal correction to Energy 0.404888 Eh
Thermal correction to Enthalpy 0.405833 Eh
Thermal correction to Gibbs Free Energy 0.310291 Eh
Sum of electronic and zero-point Energies -1678.438075 Eh
Sum of electronic and thermal Energies -1678.408630 Eh
Sum of electronic and thermal Enthalpies -1678.407686 Eh
Sum of electronic and thermal Free Energies -1678.503228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 0.0412 0.6646 0.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3867 -162.0733 -167.4405 0.4345 0.0465 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License