GENERAL INFO

Title: 000246335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N3OP
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: -1010.79286518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -0.2210 -1.4516 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9663 -94.7512 -111.9243 0.1400 2.1792 1.2134

JOB |

Energies

Energy Value Units
SCF Done: -1010.79289036 Eh
Zero-point correction 0.299611 Eh
Thermal correction to Energy 0.317922 Eh
Thermal correction to Enthalpy 0.318867 Eh
Thermal correction to Gibbs Free Energy 0.251462 Eh
Sum of electronic and zero-point Energies -1010.493279 Eh
Sum of electronic and thermal Energies -1010.474968 Eh
Sum of electronic and thermal Enthalpies -1010.474024 Eh
Sum of electronic and thermal Free Energies -1010.541429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 0.1668 -1.4398 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9382 -94.7269 -111.8093 -0.1890 -1.9223 -0.4465

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