GENERAL INFO

Title: 000268874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N3P
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: -820.380264807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 -0.9763 1.1191 1.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2157 -79.9360 -82.3645 0.2502 3.3074 2.0346

JOB |

Energies

Energy Value Units
SCF Done: -820.380323196 Eh
Zero-point correction 0.259458 Eh
Thermal correction to Energy 0.273512 Eh
Thermal correction to Enthalpy 0.274457 Eh
Thermal correction to Gibbs Free Energy 0.217883 Eh
Sum of electronic and zero-point Energies -820.120865 Eh
Sum of electronic and thermal Energies -820.106811 Eh
Sum of electronic and thermal Enthalpies -820.105867 Eh
Sum of electronic and thermal Free Energies -820.162440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3189 0.5429 1.3641 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1103 -79.5331 -83.3717 0.7047 -2.7181 0.1462

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