GENERAL INFO

Title: 000264144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24NO3P
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: -1625.06399340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 1.2186 1.3324 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4268 -172.3504 -181.9976 8.6303 5.9622 -3.2365

JOB |

Energies

Energy Value Units
SCF Done: -1625.06392850 Eh
Zero-point correction 0.430358 Eh
Thermal correction to Energy 0.459026 Eh
Thermal correction to Enthalpy 0.459971 Eh
Thermal correction to Gibbs Free Energy 0.364724 Eh
Sum of electronic and zero-point Energies -1624.633570 Eh
Sum of electronic and thermal Energies -1624.604902 Eh
Sum of electronic and thermal Enthalpies -1624.603958 Eh
Sum of electronic and thermal Free Energies -1624.699204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 1.3613 1.5613 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2376 -179.8693 -182.6789 5.5967 6.2200 -4.8980

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