GENERAL INFO

Title: 000164955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -934.253334249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2765 -3.1088 -8.1654 15.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2448 -83.0480 -94.3380 -0.8081 -8.7173 -1.3272

JOB |

Energies

Energy Value Units
SCF Done: -934.253292732 Eh
Zero-point correction 0.230357 Eh
Thermal correction to Energy 0.245896 Eh
Thermal correction to Enthalpy 0.246841 Eh
Thermal correction to Gibbs Free Energy 0.187545 Eh
Sum of electronic and zero-point Energies -934.022936 Eh
Sum of electronic and thermal Energies -934.007396 Eh
Sum of electronic and thermal Enthalpies -934.006452 Eh
Sum of electronic and thermal Free Energies -934.065748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0614 5.3511 0.8219 15.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6406 -82.7615 -83.5770 -11.1889 1.2113 -0.3300

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