GENERAL INFO

Title: 000296995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18NO2P
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: -1127.71726397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 3.7359 -0.0547 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5821 -120.3493 -123.8150 8.7986 -1.6923 0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1127.71728473 Eh
Zero-point correction 0.297254 Eh
Thermal correction to Energy 0.316328 Eh
Thermal correction to Enthalpy 0.317273 Eh
Thermal correction to Gibbs Free Energy 0.247729 Eh
Sum of electronic and zero-point Energies -1127.420031 Eh
Sum of electronic and thermal Energies -1127.400956 Eh
Sum of electronic and thermal Enthalpies -1127.400012 Eh
Sum of electronic and thermal Free Energies -1127.469556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8355 3.7062 0.1654 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0052 -119.9832 -123.9896 -7.9381 -0.7174 -0.6002

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