GENERAL INFO

Title: 000256065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO5P
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: -1199.65928438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1326 -0.9613 -4.7430 7.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6507 -110.3261 -116.4654 -7.9090 0.8831 -0.3550

JOB |

Energies

Energy Value Units
SCF Done: -1199.65924648 Eh
Zero-point correction 0.261244 Eh
Thermal correction to Energy 0.281402 Eh
Thermal correction to Enthalpy 0.282346 Eh
Thermal correction to Gibbs Free Energy 0.208070 Eh
Sum of electronic and zero-point Energies -1199.398003 Eh
Sum of electronic and thermal Energies -1199.377845 Eh
Sum of electronic and thermal Enthalpies -1199.376901 Eh
Sum of electronic and thermal Free Energies -1199.451177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2067 1.8899 4.3503 7.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9137 -109.3232 -117.0165 5.8719 -2.5999 -1.4164

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