GENERAL INFO

Title: 000005420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 N 4 O 3 P 2
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: -1602.32459794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 -2.3199 -0.1299 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7825 -139.9261 -150.5886 0.8432 1.9024 0.8533

JOB |

Energies

Energy Value Units
SCF Done: -1602.32461678 Eh
Zero-point correction 0.451519 Eh
Thermal correction to Energy 0.481117 Eh
Thermal correction to Enthalpy 0.482061 Eh
Thermal correction to Gibbs Free Energy 0.388644 Eh
Sum of electronic and zero-point Energies -1601.873098 Eh
Sum of electronic and thermal Energies -1601.843500 Eh
Sum of electronic and thermal Enthalpies -1601.842556 Eh
Sum of electronic and thermal Free Energies -1601.935973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -2.3292 -0.0094 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0018 -140.1668 -148.3700 -0.0830 7.4304 -0.0659

Report data Creative Commons License
This HTML file Creative Commons License