GENERAL INFO

Title: 000096662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 2 O 6 P 2
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: -1908.58200824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0743 -8.1544 8.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0452 -187.9737 -184.8001 28.3885 0.2455 -0.0334

JOB |

Energies

Energy Value Units
SCF Done: -1908.58201381 Eh
Zero-point correction 0.493812 Eh
Thermal correction to Energy 0.521549 Eh
Thermal correction to Enthalpy 0.522493 Eh
Thermal correction to Gibbs Free Energy 0.436325 Eh
Sum of electronic and zero-point Energies -1908.088202 Eh
Sum of electronic and thermal Energies -1908.060465 Eh
Sum of electronic and thermal Enthalpies -1908.059521 Eh
Sum of electronic and thermal Free Energies -1908.145689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 8.1541 -0.0956 8.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9752 -183.2314 -188.0429 0.3297 28.3496 -0.0589

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