GENERAL INFO

Title: 000275761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N2O6P
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: -1829.71633126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 0.6687 -3.4323 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0273 -168.6448 -193.1641 -13.1840 -19.1061 -5.5548

JOB |

Energies

Energy Value Units
SCF Done: -1829.71626138 Eh
Zero-point correction 0.447554 Eh
Thermal correction to Energy 0.480234 Eh
Thermal correction to Enthalpy 0.481178 Eh
Thermal correction to Gibbs Free Energy 0.375453 Eh
Sum of electronic and zero-point Energies -1829.268707 Eh
Sum of electronic and thermal Energies -1829.236027 Eh
Sum of electronic and thermal Enthalpies -1829.235083 Eh
Sum of electronic and thermal Free Energies -1829.340809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6132 0.6501 -3.4719 3.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2344 -167.6261 -195.2279 -11.5476 -19.8477 -6.1107

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