GENERAL INFO

Title: 000051116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 O 6 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: -1241.92863686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1625 -4.6202 -6.7261 15.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
1.1260 -109.0524 -110.3116 -18.1744 2.4977 0.4947

JOB |

Energies

Energy Value Units
SCF Done: -1241.92851340 Eh
Zero-point correction 0.362055 Eh
Thermal correction to Energy 0.384747 Eh
Thermal correction to Enthalpy 0.385692 Eh
Thermal correction to Gibbs Free Energy 0.309310 Eh
Sum of electronic and zero-point Energies -1241.566458 Eh
Sum of electronic and thermal Energies -1241.543766 Eh
Sum of electronic and thermal Enthalpies -1241.542822 Eh
Sum of electronic and thermal Free Energies -1241.619203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8775 8.0175 -1.0393 16.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3730 -104.4399 -113.4057 -2.0546 -2.0431 2.1834

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