GENERAL INFO

Title: 000097593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 O 4 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: -1047.30477240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0487 -2.5609 0.6889 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5765 -105.5044 -97.9135 3.8279 -0.6778 5.0192

JOB |

Energies

Energy Value Units
SCF Done: -1047.30476119 Eh
Zero-point correction 0.222661 Eh
Thermal correction to Energy 0.240253 Eh
Thermal correction to Enthalpy 0.241197 Eh
Thermal correction to Gibbs Free Energy 0.175791 Eh
Sum of electronic and zero-point Energies -1047.082100 Eh
Sum of electronic and thermal Energies -1047.064508 Eh
Sum of electronic and thermal Enthalpies -1047.063564 Eh
Sum of electronic and thermal Free Energies -1047.128970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 2.5327 0.7837 2.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7824 -105.4313 -98.3421 2.9326 0.4481 -5.4385

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