GENERAL INFO

Title: 000001947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 8 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: -1480.46016265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2397 -6.4251 -4.1240 7.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5440 -137.6473 -138.7513 2.3609 5.2033 7.0453

JOB |

Energies

Energy Value Units
SCF Done: -1480.46006419 Eh
Zero-point correction 0.288959 Eh
Thermal correction to Energy 0.313709 Eh
Thermal correction to Enthalpy 0.314653 Eh
Thermal correction to Gibbs Free Energy 0.231046 Eh
Sum of electronic and zero-point Energies -1480.171105 Eh
Sum of electronic and thermal Energies -1480.146355 Eh
Sum of electronic and thermal Enthalpies -1480.145411 Eh
Sum of electronic and thermal Free Energies -1480.229018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1643 -5.4295 -4.9183 7.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2764 -142.9095 -136.9367 -1.4551 6.4675 3.8458

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