GENERAL INFO

Title: 000139754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 3 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: -820.381437622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 -0.0034 0.0023 1.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3345 -80.5980 -80.6359 0.0072 -0.0083 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -820.381367193 Eh
Zero-point correction 0.258141 Eh
Thermal correction to Energy 0.272032 Eh
Thermal correction to Enthalpy 0.272976 Eh
Thermal correction to Gibbs Free Energy 0.219214 Eh
Sum of electronic and zero-point Energies -820.123226 Eh
Sum of electronic and thermal Energies -820.109335 Eh
Sum of electronic and thermal Enthalpies -820.108391 Eh
Sum of electronic and thermal Free Energies -820.162153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 -0.0079 0.0039 1.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0941 -80.5948 -80.6398 0.0066 -0.0023 0.0033

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