GENERAL INFO

Title: 000110803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 1 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: -1583.37511313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7892 1.7214 -0.7623 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9877 -134.1462 -120.4024 -9.4259 -1.4509 2.2122

JOB |

Energies

Energy Value Units
SCF Done: -1583.37503431 Eh
Zero-point correction 0.357731 Eh
Thermal correction to Energy 0.383803 Eh
Thermal correction to Enthalpy 0.384747 Eh
Thermal correction to Gibbs Free Energy 0.298628 Eh
Sum of electronic and zero-point Energies -1583.017303 Eh
Sum of electronic and thermal Energies -1582.991231 Eh
Sum of electronic and thermal Enthalpies -1582.990287 Eh
Sum of electronic and thermal Free Energies -1583.076406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -1.8367 0.1990 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2940 -134.5290 -121.7535 8.7155 7.3201 -1.6129

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