GENERAL INFO

Title: 000275760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N2O5P
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: -1674.86296502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2424 -0.8693 -1.2393 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5592 -161.0625 -178.0348 9.4893 -4.4715 7.9482

JOB |

Energies

Energy Value Units
SCF Done: -1674.86310912 Eh
Zero-point correction 0.365962 Eh
Thermal correction to Energy 0.393236 Eh
Thermal correction to Enthalpy 0.394180 Eh
Thermal correction to Gibbs Free Energy 0.303273 Eh
Sum of electronic and zero-point Energies -1674.497147 Eh
Sum of electronic and thermal Energies -1674.469873 Eh
Sum of electronic and thermal Enthalpies -1674.468929 Eh
Sum of electronic and thermal Free Energies -1674.559836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1178 0.8093 -1.3868 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0950 -161.5892 -176.1222 10.6741 3.1096 -9.8119

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