GENERAL INFO

Title: 000279194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N3O5P
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: -1809.86741778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8524 4.0612 -6.6776 8.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4116 -180.8779 -155.0823 26.3741 -15.1866 -32.4013

JOB |

Energies

Energy Value Units
SCF Done: -1809.86747341 Eh
Zero-point correction 0.460421 Eh
Thermal correction to Energy 0.493548 Eh
Thermal correction to Enthalpy 0.494492 Eh
Thermal correction to Gibbs Free Energy 0.389456 Eh
Sum of electronic and zero-point Energies -1809.407052 Eh
Sum of electronic and thermal Energies -1809.373925 Eh
Sum of electronic and thermal Enthalpies -1809.372981 Eh
Sum of electronic and thermal Free Energies -1809.478017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7658 7.2114 -1.7362 8.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3983 -147.2587 -200.8887 37.3289 6.5239 -15.2461

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