GENERAL INFO

Title: 000165415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1592.72594482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1516 -3.6573 -4.8357 6.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0134 -144.8664 -139.3173 -16.3206 -17.0422 6.9232

JOB |

Energies

Energy Value Units
SCF Done: -1592.72596538 Eh
Zero-point correction 0.293440 Eh
Thermal correction to Energy 0.318042 Eh
Thermal correction to Enthalpy 0.318987 Eh
Thermal correction to Gibbs Free Energy 0.238677 Eh
Sum of electronic and zero-point Energies -1592.432525 Eh
Sum of electronic and thermal Energies -1592.407923 Eh
Sum of electronic and thermal Enthalpies -1592.406979 Eh
Sum of electronic and thermal Free Energies -1592.487289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0737 3.2602 -5.1440 6.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4863 -143.9024 -141.0667 -13.7476 17.4432 -6.8635

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