GENERAL INFO

Title: 000262024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N3O3P
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: -1426.41210456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 -5.9650 0.4235 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9060 -143.5423 -149.1544 0.0098 0.0119 -8.9591

JOB |

Energies

Energy Value Units
SCF Done: -1426.41209423 Eh
Zero-point correction 0.326045 Eh
Thermal correction to Energy 0.348552 Eh
Thermal correction to Enthalpy 0.349496 Eh
Thermal correction to Gibbs Free Energy 0.269571 Eh
Sum of electronic and zero-point Energies -1426.086049 Eh
Sum of electronic and thermal Energies -1426.063542 Eh
Sum of electronic and thermal Enthalpies -1426.062598 Eh
Sum of electronic and thermal Free Energies -1426.142523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 5.9792 0.0927 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9059 -142.3705 -150.1164 0.0007 -0.0110 8.8927

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