GENERAL INFO

Title: 000126740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 O 7 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: -1310.80759041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 -2.0306 0.5620 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2878 -113.1898 -119.6386 -17.3925 2.9979 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -1310.80755975 Eh
Zero-point correction 0.243580 Eh
Thermal correction to Energy 0.263732 Eh
Thermal correction to Enthalpy 0.264676 Eh
Thermal correction to Gibbs Free Energy 0.192656 Eh
Sum of electronic and zero-point Energies -1310.563980 Eh
Sum of electronic and thermal Energies -1310.543828 Eh
Sum of electronic and thermal Enthalpies -1310.542883 Eh
Sum of electronic and thermal Free Energies -1310.614904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7615 2.2347 -0.3314 2.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5967 -116.1410 -119.3002 -15.0568 0.9891 -0.4278

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