GENERAL INFO

Title: 000282570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26NO4P
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: -1663.22494473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1815 4.7240 1.4197 8.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9513 -185.8070 -169.6306 4.5349 4.6060 -7.6311

JOB |

Energies

Energy Value Units
SCF Done: -1663.22488520 Eh
Zero-point correction 0.448439 Eh
Thermal correction to Energy 0.479383 Eh
Thermal correction to Enthalpy 0.480328 Eh
Thermal correction to Gibbs Free Energy 0.383623 Eh
Sum of electronic and zero-point Energies -1662.776446 Eh
Sum of electronic and thermal Energies -1662.745502 Eh
Sum of electronic and thermal Enthalpies -1662.744558 Eh
Sum of electronic and thermal Free Energies -1662.841262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8239 3.6942 1.0309 8.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1535 -185.7717 -168.3615 1.7814 6.1545 -4.8055

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