GENERAL INFO

Title: 000242552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26NO4P
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: -1511.18396309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2892 -3.1350 -0.6480 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9744 -153.8710 -163.8070 -21.4849 -19.6474 4.3826

JOB |

Energies

Energy Value Units
SCF Done: -1511.18393152 Eh
Zero-point correction 0.426052 Eh
Thermal correction to Energy 0.454050 Eh
Thermal correction to Enthalpy 0.454994 Eh
Thermal correction to Gibbs Free Energy 0.364608 Eh
Sum of electronic and zero-point Energies -1510.757879 Eh
Sum of electronic and thermal Energies -1510.729882 Eh
Sum of electronic and thermal Enthalpies -1510.728938 Eh
Sum of electronic and thermal Free Energies -1510.819324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 3.1947 0.2543 3.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2066 -153.3219 -166.6541 -25.7471 13.2559 -0.1246

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