GENERAL INFO

Title: 000100429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 3 O 1 P 1
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: -935.961049758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 0.8299 4.0395 4.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4501 -89.8882 -102.7705 -0.9353 -4.8076 -3.7211

JOB |

Energies

Energy Value Units
SCF Done: -935.961087434 Eh
Zero-point correction 0.313145 Eh
Thermal correction to Energy 0.330999 Eh
Thermal correction to Enthalpy 0.331943 Eh
Thermal correction to Gibbs Free Energy 0.267724 Eh
Sum of electronic and zero-point Energies -935.647943 Eh
Sum of electronic and thermal Energies -935.630088 Eh
Sum of electronic and thermal Enthalpies -935.629144 Eh
Sum of electronic and thermal Free Energies -935.693363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8160 1.0654 3.9761 4.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6230 -89.7749 -102.4651 -1.6576 -4.7923 -3.4830

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