GENERAL INFO

Title: 000060248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 5 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: -1086.76552981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8140 0.2121 -2.1017 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9691 -93.3030 -110.5409 3.3667 10.1107 -1.0633

JOB |

Energies

Energy Value Units
SCF Done: -1086.76549492 Eh
Zero-point correction 0.265882 Eh
Thermal correction to Energy 0.286119 Eh
Thermal correction to Enthalpy 0.287063 Eh
Thermal correction to Gibbs Free Energy 0.213533 Eh
Sum of electronic and zero-point Energies -1086.499613 Eh
Sum of electronic and thermal Energies -1086.479376 Eh
Sum of electronic and thermal Enthalpies -1086.478432 Eh
Sum of electronic and thermal Free Energies -1086.551961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 0.9073 -1.9284 2.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8923 -95.2109 -109.5423 -4.4761 7.8893 5.4397

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