GENERAL INFO

Title: 000004484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 9 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: -1499.10889220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6786 9.8964 0.4842 9.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2742 -147.6152 -136.6293 -13.9367 -5.4145 -4.0173

JOB |

Energies

Energy Value Units
SCF Done: -1499.10895431 Eh
Zero-point correction 0.259587 Eh
Thermal correction to Energy 0.279978 Eh
Thermal correction to Enthalpy 0.280922 Eh
Thermal correction to Gibbs Free Energy 0.211577 Eh
Sum of electronic and zero-point Energies -1498.849367 Eh
Sum of electronic and thermal Energies -1498.828977 Eh
Sum of electronic and thermal Enthalpies -1498.828033 Eh
Sum of electronic and thermal Free Energies -1498.897378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8638 9.7303 -0.6926 9.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8693 -149.0307 -135.4085 -12.5953 -2.9310 -1.7616

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