GENERAL INFO

Title: 000275756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N2O5P
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: -1635.60592653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7093 -0.8946 -0.8734 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8000 -154.5754 -172.7243 8.9606 -4.5270 7.9763

JOB |

Energies

Energy Value Units
SCF Done: -1635.60605446 Eh
Zero-point correction 0.338108 Eh
Thermal correction to Energy 0.364014 Eh
Thermal correction to Enthalpy 0.364959 Eh
Thermal correction to Gibbs Free Energy 0.277816 Eh
Sum of electronic and zero-point Energies -1635.267947 Eh
Sum of electronic and thermal Energies -1635.242040 Eh
Sum of electronic and thermal Enthalpies -1635.241096 Eh
Sum of electronic and thermal Free Energies -1635.328239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4830 1.1476 0.9812 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8682 -151.8391 -172.5875 -10.0353 4.6573 8.1985

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