GENERAL INFO

Title: 000141888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 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: -1236.80614564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0595 -2.3465 -1.8415 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5823 -80.8184 -87.5510 -0.1004 0.0688 1.3140

JOB |

Energies

Energy Value Units
SCF Done: -1236.80620333 Eh
Zero-point correction 0.208984 Eh
Thermal correction to Energy 0.228003 Eh
Thermal correction to Enthalpy 0.228947 Eh
Thermal correction to Gibbs Free Energy 0.159660 Eh
Sum of electronic and zero-point Energies -1236.597219 Eh
Sum of electronic and thermal Energies -1236.578200 Eh
Sum of electronic and thermal Enthalpies -1236.577256 Eh
Sum of electronic and thermal Free Energies -1236.646543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 2.5574 -1.5374 2.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5791 -80.2250 -88.0610 -0.0054 0.0014 -0.3206

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