GENERAL INFO

Title: 000130420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 1 O 6 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: -1465.20502214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 -0.5680 -3.7621 4.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8795 -144.9575 -144.0349 0.4324 -10.5021 -3.8731

JOB |

Energies

Energy Value Units
SCF Done: -1465.20499148 Eh
Zero-point correction 0.295953 Eh
Thermal correction to Energy 0.319504 Eh
Thermal correction to Enthalpy 0.320449 Eh
Thermal correction to Gibbs Free Energy 0.237304 Eh
Sum of electronic and zero-point Energies -1464.909038 Eh
Sum of electronic and thermal Energies -1464.885487 Eh
Sum of electronic and thermal Enthalpies -1464.884543 Eh
Sum of electronic and thermal Free Energies -1464.967688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9833 0.4255 3.9000 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2698 -144.8308 -142.7773 1.0765 8.4541 -4.2623

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