GENERAL INFO

Title: 000258625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N2O3P
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: -1410.37737382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -2.9729 1.2094 3.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8229 -146.8964 -153.2538 0.5521 -0.1250 -10.9009

JOB |

Energies

Energy Value Units
SCF Done: -1410.37741319 Eh
Zero-point correction 0.338049 Eh
Thermal correction to Energy 0.361515 Eh
Thermal correction to Enthalpy 0.362459 Eh
Thermal correction to Gibbs Free Energy 0.279789 Eh
Sum of electronic and zero-point Energies -1410.039365 Eh
Sum of electronic and thermal Energies -1410.015898 Eh
Sum of electronic and thermal Enthalpies -1410.014954 Eh
Sum of electronic and thermal Free Energies -1410.097625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 3.1001 -0.8292 3.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8186 -144.3291 -155.7218 -0.5612 -0.1524 -10.0107

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