GENERAL INFO

Title: 000269911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N3OP
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: -895.523588334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3029 1.8629 -4.1244 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3537 -84.0941 -95.3964 -2.2408 4.1721 7.9011

JOB |

Energies

Energy Value Units
SCF Done: -895.523592751 Eh
Zero-point correction 0.264101 Eh
Thermal correction to Energy 0.279523 Eh
Thermal correction to Enthalpy 0.280467 Eh
Thermal correction to Gibbs Free Energy 0.219930 Eh
Sum of electronic and zero-point Energies -895.259492 Eh
Sum of electronic and thermal Energies -895.244070 Eh
Sum of electronic and thermal Enthalpies -895.243126 Eh
Sum of electronic and thermal Free Energies -895.303663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3322 -0.4178 -4.5040 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3640 -80.1036 -97.6497 0.0003 4.3308 -1.0318

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