GENERAL INFO

Title: 000135437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.016431921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0342 1.1175 -5.5364 15.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5669 -73.3358 -79.5672 6.9548 -6.7567 -0.9607

JOB |

Energies

Energy Value Units
SCF Done: -895.016447169 Eh
Zero-point correction 0.202874 Eh
Thermal correction to Energy 0.216569 Eh
Thermal correction to Enthalpy 0.217513 Eh
Thermal correction to Gibbs Free Energy 0.163544 Eh
Sum of electronic and zero-point Energies -894.813573 Eh
Sum of electronic and thermal Energies -894.799878 Eh
Sum of electronic and thermal Enthalpies -894.798934 Eh
Sum of electronic and thermal Free Energies -894.852903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7832 1.7119 2.7182 15.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4162 -77.1085 -72.2862 1.4146 9.2725 0.2294

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