GENERAL INFO

Title: 000097710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -932.904168781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5311 1.3294 1.0438 2.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5504 -82.5460 -88.0799 -6.0738 -0.4612 -2.3407

JOB |

Energies

Energy Value Units
SCF Done: -932.904172745 Eh
Zero-point correction 0.193321 Eh
Thermal correction to Energy 0.207545 Eh
Thermal correction to Enthalpy 0.208489 Eh
Thermal correction to Gibbs Free Energy 0.152051 Eh
Sum of electronic and zero-point Energies -932.710851 Eh
Sum of electronic and thermal Energies -932.696628 Eh
Sum of electronic and thermal Enthalpies -932.695684 Eh
Sum of electronic and thermal Free Energies -932.752121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3798 1.3605 -1.2024 2.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8287 -82.8642 -88.6456 4.9754 -0.1238 2.1224

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