GENERAL INFO

Title: 000152454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98738
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: -1465.08801945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0161 -0.5288 0.8521 8.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2909 -154.4464 -148.4463 -25.2587 -5.5475 -13.0069

JOB |

Energies

Energy Value Units
SCF Done: -1465.08799902 Eh
Zero-point correction 0.292891 Eh
Thermal correction to Energy 0.316138 Eh
Thermal correction to Enthalpy 0.317082 Eh
Thermal correction to Gibbs Free Energy 0.235832 Eh
Sum of electronic and zero-point Energies -1464.795108 Eh
Sum of electronic and thermal Energies -1464.771861 Eh
Sum of electronic and thermal Enthalpies -1464.770917 Eh
Sum of electronic and thermal Free Energies -1464.852167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0021 0.2648 -1.0822 8.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2331 -161.7734 -141.9920 27.2278 -4.8432 -8.1492

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