GENERAL INFO

Title: 000042741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 3 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: -856.766991115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 -0.0062 0.0026 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1627 -70.6203 -70.6088 -0.0119 -0.0110 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -856.766963054 Eh
Zero-point correction 0.185741 Eh
Thermal correction to Energy 0.196329 Eh
Thermal correction to Enthalpy 0.197273 Eh
Thermal correction to Gibbs Free Energy 0.150592 Eh
Sum of electronic and zero-point Energies -856.581222 Eh
Sum of electronic and thermal Energies -856.570634 Eh
Sum of electronic and thermal Enthalpies -856.569690 Eh
Sum of electronic and thermal Free Energies -856.616371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7994 0.0140 -0.0017 3.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8969 -70.6161 -70.6140 -0.0180 -0.0130 -0.0071

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