GENERAL INFO

Title: 000275759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22NO3P
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: -1433.57948636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5229 2.4576 -3.1865 4.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3406 -144.8912 -161.1273 0.7079 6.1609 3.2393

JOB |

Energies

Energy Value Units
SCF Done: -1433.57942288 Eh
Zero-point correction 0.381145 Eh
Thermal correction to Energy 0.404927 Eh
Thermal correction to Enthalpy 0.405871 Eh
Thermal correction to Gibbs Free Energy 0.322741 Eh
Sum of electronic and zero-point Energies -1433.198278 Eh
Sum of electronic and thermal Energies -1433.174496 Eh
Sum of electronic and thermal Enthalpies -1433.173551 Eh
Sum of electronic and thermal Free Energies -1433.256682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5736 -1.0892 3.5783 4.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1021 -145.4031 -162.6774 1.1703 -2.1819 -2.4051

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