GENERAL INFO

Title: 000132878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 12 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: -2029.48460490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1964 1.9324 -0.3726 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4869 -144.0738 -151.3754 -24.6339 -7.2269 4.0264

JOB |

Energies

Energy Value Units
SCF Done: -2029.48450454 Eh
Zero-point correction 0.295585 Eh
Thermal correction to Energy 0.322783 Eh
Thermal correction to Enthalpy 0.323727 Eh
Thermal correction to Gibbs Free Energy 0.239146 Eh
Sum of electronic and zero-point Energies -2029.188919 Eh
Sum of electronic and thermal Energies -2029.161721 Eh
Sum of electronic and thermal Enthalpies -2029.160777 Eh
Sum of electronic and thermal Free Energies -2029.245359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5555 1.6735 0.2923 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2455 -142.1468 -145.5973 -7.5603 -10.1968 9.2462

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