GENERAL INFO

Title: 000272671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N4P
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: -1030.19064051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7398 -0.5695 2.1440 2.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1762 -102.6652 -113.6456 -1.1905 4.6069 6.5318

JOB |

Energies

Energy Value Units
SCF Done: -1030.19063395 Eh
Zero-point correction 0.336990 Eh
Thermal correction to Energy 0.357016 Eh
Thermal correction to Enthalpy 0.357960 Eh
Thermal correction to Gibbs Free Energy 0.289616 Eh
Sum of electronic and zero-point Energies -1029.853644 Eh
Sum of electronic and thermal Energies -1029.833618 Eh
Sum of electronic and thermal Enthalpies -1029.832674 Eh
Sum of electronic and thermal Free Energies -1029.901018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7788 -0.4674 2.6703 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2774 -99.6598 -117.0906 -0.3827 -1.4532 1.9958

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