GENERAL INFO

Title: 000229638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141437
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: -1122.23695538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 4.7054 1.4018 5.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0613 -96.3458 -116.2347 5.9163 -6.2539 7.0482

JOB |

Energies

Energy Value Units
SCF Done: -1122.23695777 Eh
Zero-point correction 0.214929 Eh
Thermal correction to Energy 0.231827 Eh
Thermal correction to Enthalpy 0.232772 Eh
Thermal correction to Gibbs Free Energy 0.168048 Eh
Sum of electronic and zero-point Energies -1122.022029 Eh
Sum of electronic and thermal Energies -1122.005130 Eh
Sum of electronic and thermal Enthalpies -1122.004186 Eh
Sum of electronic and thermal Free Energies -1122.068910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1073 4.7929 -1.0545 5.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7007 -95.4955 -117.2120 -8.0337 -6.0416 -5.4773

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