GENERAL INFO

Title: 000164956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -934.655280113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3968 1.5034 -0.4221 8.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2651 -75.7175 -70.7581 3.3584 5.7151 -7.4475

JOB |

Energies

Energy Value Units
SCF Done: -934.655337993 Eh
Zero-point correction 0.242445 Eh
Thermal correction to Energy 0.257948 Eh
Thermal correction to Enthalpy 0.258892 Eh
Thermal correction to Gibbs Free Energy 0.200437 Eh
Sum of electronic and zero-point Energies -934.412893 Eh
Sum of electronic and thermal Energies -934.397390 Eh
Sum of electronic and thermal Enthalpies -934.396446 Eh
Sum of electronic and thermal Free Energies -934.454901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9711 1.4539 -0.5879 8.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5448 -65.8524 -81.7858 2.1658 -0.2382 2.9025

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