GENERAL INFO

Title: 000296388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26NO3P
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: -1664.30420966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 -0.1395 0.6446 1.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9640 -176.8026 -189.9339 3.8900 0.5895 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -1664.30404009 Eh
Zero-point correction 0.459935 Eh
Thermal correction to Energy 0.488659 Eh
Thermal correction to Enthalpy 0.489603 Eh
Thermal correction to Gibbs Free Energy 0.393714 Eh
Sum of electronic and zero-point Energies -1663.844105 Eh
Sum of electronic and thermal Energies -1663.815381 Eh
Sum of electronic and thermal Enthalpies -1663.814437 Eh
Sum of electronic and thermal Free Energies -1663.910326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4528 -0.5494 -1.3606 1.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3803 -185.7222 -185.9168 -3.6295 2.9032 3.5212

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