GENERAL INFO

Title: 000029469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 35 N 4 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1225.27559333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3769 3.8877 5.8138 7.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
102.8506 -96.7531 -115.9421 -4.0630 -0.8712 1.3777

JOB |

Energies

Energy Value Units
SCF Done: -1225.27548124 Eh
Zero-point correction 0.494026 Eh
Thermal correction to Energy 0.520536 Eh
Thermal correction to Enthalpy 0.521480 Eh
Thermal correction to Gibbs Free Energy 0.436719 Eh
Sum of electronic and zero-point Energies -1224.781455 Eh
Sum of electronic and thermal Energies -1224.754945 Eh
Sum of electronic and thermal Enthalpies -1224.754001 Eh
Sum of electronic and thermal Free Energies -1224.838763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 -5.5493 -4.1452 6.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
102.2200 -95.2580 -116.8170 12.9661 -2.0201 -1.9661

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