GENERAL INFO

Title: 000121991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 O 9 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: -1499.11543414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5155 -14.6544 -1.7526 15.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3116 -153.0528 -142.8896 -8.7762 -16.7444 -5.1504

JOB |

Energies

Energy Value Units
SCF Done: -1499.11529814 Eh
Zero-point correction 0.256152 Eh
Thermal correction to Energy 0.277416 Eh
Thermal correction to Enthalpy 0.278360 Eh
Thermal correction to Gibbs Free Energy 0.204833 Eh
Sum of electronic and zero-point Energies -1498.859146 Eh
Sum of electronic and thermal Energies -1498.837883 Eh
Sum of electronic and thermal Enthalpies -1498.836938 Eh
Sum of electronic and thermal Free Energies -1498.910465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6341 -4.4674 2.0236 15.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0129 -128.6345 -142.4991 11.4853 -13.9050 -10.8321

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