GENERAL INFO

Title: 000001014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.410520779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1475 3.2878 -0.6254 10.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7462 -71.5113 -61.4819 12.3157 -2.5669 2.4087

JOB |

Energies

Energy Value Units
SCF Done: -895.410508960 Eh
Zero-point correction 0.213685 Eh
Thermal correction to Energy 0.228243 Eh
Thermal correction to Enthalpy 0.229187 Eh
Thermal correction to Gibbs Free Energy 0.170678 Eh
Sum of electronic and zero-point Energies -895.196824 Eh
Sum of electronic and thermal Energies -895.182266 Eh
Sum of electronic and thermal Enthalpies -895.181322 Eh
Sum of electronic and thermal Free Energies -895.239831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2359 0.0251 -2.9864 11.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4524 -60.9394 -71.9788 -0.0292 -13.0770 -0.1790

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