GENERAL INFO

Title: 000279188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2O6P
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: -1441.79384212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1127 3.4406 0.8384 3.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2043 -151.5544 -136.5521 -4.7236 -1.2163 7.5710

JOB |

Energies

Energy Value Units
SCF Done: -1441.79382235 Eh
Zero-point correction 0.253280 Eh
Thermal correction to Energy 0.275769 Eh
Thermal correction to Enthalpy 0.276713 Eh
Thermal correction to Gibbs Free Energy 0.199320 Eh
Sum of electronic and zero-point Energies -1441.540542 Eh
Sum of electronic and thermal Energies -1441.518053 Eh
Sum of electronic and thermal Enthalpies -1441.517109 Eh
Sum of electronic and thermal Free Energies -1441.594502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1717 3.4727 -0.6817 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0314 -151.8905 -137.2680 5.4324 -1.2549 -8.1108

Report data Creative Commons License
This HTML file Creative Commons License