GENERAL INFO

Title: 000000721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 2 O 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1672.36997425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 -4.1309 0.8111 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3359 -143.7694 -167.2962 2.4710 -10.3902 13.0117

JOB |

Energies

Energy Value Units
SCF Done: -1672.37004238 Eh
Zero-point correction 0.370351 Eh
Thermal correction to Energy 0.399505 Eh
Thermal correction to Enthalpy 0.400449 Eh
Thermal correction to Gibbs Free Energy 0.308910 Eh
Sum of electronic and zero-point Energies -1671.999691 Eh
Sum of electronic and thermal Energies -1671.970537 Eh
Sum of electronic and thermal Enthalpies -1671.969593 Eh
Sum of electronic and thermal Free Energies -1672.061133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5389 -2.4912 0.3200 4.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0080 -150.9160 -164.1646 -6.6093 -18.0694 5.4245

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