GENERAL INFO

Title: 000088807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.12642897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3319 -7.3002 5.5919 9.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0591 -177.6121 -153.3134 -3.6942 8.7800 -10.5915

JOB |

Energies

Energy Value Units
SCF Done: -1630.12641591 Eh
Zero-point correction 0.267025 Eh
Thermal correction to Energy 0.291968 Eh
Thermal correction to Enthalpy 0.292913 Eh
Thermal correction to Gibbs Free Energy 0.207811 Eh
Sum of electronic and zero-point Energies -1629.859391 Eh
Sum of electronic and thermal Energies -1629.834448 Eh
Sum of electronic and thermal Enthalpies -1629.833503 Eh
Sum of electronic and thermal Free Energies -1629.918605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9909 -8.4111 4.2741 9.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1220 -177.5063 -156.8797 -7.5354 9.5091 -12.3285

Report data Creative Commons License
This HTML file Creative Commons License