GENERAL INFO

Title: 000160371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 1 O 14 P 3
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: -2368.10898816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3210 -4.3887 2.8268 5.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0545 -144.1576 -176.2757 -6.9521 8.8014 -1.0202

JOB |

Energies

Energy Value Units
SCF Done: -2368.10883733 Eh
Zero-point correction 0.268509 Eh
Thermal correction to Energy 0.297522 Eh
Thermal correction to Enthalpy 0.298466 Eh
Thermal correction to Gibbs Free Energy 0.208712 Eh
Sum of electronic and zero-point Energies -2367.840328 Eh
Sum of electronic and thermal Energies -2367.811316 Eh
Sum of electronic and thermal Enthalpies -2367.810371 Eh
Sum of electronic and thermal Free Energies -2367.900125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4379 4.9558 2.4534 5.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3104 -142.5432 -175.3094 -4.7302 -8.9558 0.0975

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