GENERAL INFO

Title: 000210812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12NO5P
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: -1197.27566823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4153 -0.3262 1.3075 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2799 -123.6052 -104.3771 9.7461 2.7412 -1.7775

JOB |

Energies

Energy Value Units
SCF Done: -1197.27553989 Eh
Zero-point correction 0.216452 Eh
Thermal correction to Energy 0.235297 Eh
Thermal correction to Enthalpy 0.236241 Eh
Thermal correction to Gibbs Free Energy 0.164621 Eh
Sum of electronic and zero-point Energies -1197.059088 Eh
Sum of electronic and thermal Energies -1197.040243 Eh
Sum of electronic and thermal Enthalpies -1197.039299 Eh
Sum of electronic and thermal Free Energies -1197.110919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2832 -0.8542 -1.0846 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0921 -113.8099 -113.0935 -7.7330 8.2878 9.6164

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