GENERAL INFO

Title: 000000939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1479.63480223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3644 -0.5407 -0.9291 4.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7575 -114.0560 -128.0810 41.9685 11.1096 3.7113

JOB |

Energies

Energy Value Units
SCF Done: -1479.63473311 Eh
Zero-point correction 0.281559 Eh
Thermal correction to Energy 0.304940 Eh
Thermal correction to Enthalpy 0.305885 Eh
Thermal correction to Gibbs Free Energy 0.223918 Eh
Sum of electronic and zero-point Energies -1479.353174 Eh
Sum of electronic and thermal Energies -1479.329793 Eh
Sum of electronic and thermal Enthalpies -1479.328849 Eh
Sum of electronic and thermal Free Energies -1479.410815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2947 -1.1088 -0.2900 6.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1513 -106.2962 -129.1315 48.9665 1.4400 0.2399

Report data Creative Commons License
This HTML file Creative Commons License