GENERAL INFO

Title: 000280845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12NO4P
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: -1122.11113021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2327 4.1631 -2.0939 11.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1172 -106.6579 -105.7990 -10.7084 2.8707 5.3495

JOB |

Energies

Energy Value Units
SCF Done: -1122.11115751 Eh
Zero-point correction 0.213720 Eh
Thermal correction to Energy 0.230294 Eh
Thermal correction to Enthalpy 0.231239 Eh
Thermal correction to Gibbs Free Energy 0.167034 Eh
Sum of electronic and zero-point Energies -1121.897437 Eh
Sum of electronic and thermal Energies -1121.880863 Eh
Sum of electronic and thermal Enthalpies -1121.879919 Eh
Sum of electronic and thermal Free Energies -1121.944124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5736 -3.6631 -1.0946 11.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6477 -112.0400 -102.4104 -12.0967 2.6886 -2.3137

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