GENERAL INFO

Title: 000139853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 2 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: -649.732943614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0687 -0.0480 -0.4312 0.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5082 -57.5956 -61.4376 -0.8126 0.0558 1.1348

JOB |

Energies

Energy Value Units
SCF Done: -649.732916019 Eh
Zero-point correction 0.198873 Eh
Thermal correction to Energy 0.211248 Eh
Thermal correction to Enthalpy 0.212192 Eh
Thermal correction to Gibbs Free Energy 0.161305 Eh
Sum of electronic and zero-point Energies -649.534043 Eh
Sum of electronic and thermal Energies -649.521668 Eh
Sum of electronic and thermal Enthalpies -649.520724 Eh
Sum of electronic and thermal Free Energies -649.571611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 0.1248 0.4141 0.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3657 -57.4801 -61.6721 0.5765 -0.0520 0.2762

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