GENERAL INFO

Title: 000198926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 O 4 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: -1409.87344476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.0163 4.3400 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8399 -115.8586 -104.7005 8.9941 -0.0609 0.0633

JOB |

Energies

Energy Value Units
SCF Done: -1409.87330890 Eh
Zero-point correction 0.310405 Eh
Thermal correction to Energy 0.331797 Eh
Thermal correction to Enthalpy 0.332741 Eh
Thermal correction to Gibbs Free Energy 0.258702 Eh
Sum of electronic and zero-point Energies -1409.562904 Eh
Sum of electronic and thermal Energies -1409.541512 Eh
Sum of electronic and thermal Enthalpies -1409.540568 Eh
Sum of electronic and thermal Free Energies -1409.614607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 4.3384 -0.0166 4.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5886 -106.5234 -113.1147 -0.0016 -9.4872 -0.0071

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