GENERAL INFO

Title: 000012237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -1465.59446525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8686 -3.1222 -4.4769 5.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0982 -109.0678 -111.6778 9.7378 -3.6983 4.4998

JOB |

Energies

Energy Value Units
SCF Done: -1465.59438207 Eh
Zero-point correction 0.273973 Eh
Thermal correction to Energy 0.296307 Eh
Thermal correction to Enthalpy 0.297251 Eh
Thermal correction to Gibbs Free Energy 0.220173 Eh
Sum of electronic and zero-point Energies -1465.320409 Eh
Sum of electronic and thermal Energies -1465.298075 Eh
Sum of electronic and thermal Enthalpies -1465.297131 Eh
Sum of electronic and thermal Free Energies -1465.374209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 -4.8978 -2.4523 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7490 -106.2015 -116.0550 6.5318 -7.5495 0.7163

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