GENERAL INFO

Title: 000065355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 13 P 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: -2499.29989186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2206 -1.5247 2.3840 6.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8447 -185.0557 -184.7007 1.8051 9.1008 14.0072

JOB |

Energies

Energy Value Units
SCF Done: -2499.29992317 Eh
Zero-point correction 0.281662 Eh
Thermal correction to Energy 0.312420 Eh
Thermal correction to Enthalpy 0.313364 Eh
Thermal correction to Gibbs Free Energy 0.217753 Eh
Sum of electronic and zero-point Energies -2499.018261 Eh
Sum of electronic and thermal Energies -2498.987504 Eh
Sum of electronic and thermal Enthalpies -2498.986559 Eh
Sum of electronic and thermal Free Energies -2499.082170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2332 -1.2319 2.5163 6.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9640 -185.3932 -184.6291 2.8958 11.3229 13.3456

Report data Creative Commons License
This HTML file Creative Commons License