GENERAL INFO

Title: 000182629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113841
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: -1047.25645193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 2.2803 5.1200 5.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1171 -92.5431 -101.5598 0.4161 2.7780 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -1047.25646504 Eh
Zero-point correction 0.223773 Eh
Thermal correction to Energy 0.241395 Eh
Thermal correction to Enthalpy 0.242339 Eh
Thermal correction to Gibbs Free Energy 0.175237 Eh
Sum of electronic and zero-point Energies -1047.032692 Eh
Sum of electronic and thermal Energies -1047.015070 Eh
Sum of electronic and thermal Enthalpies -1047.014126 Eh
Sum of electronic and thermal Free Energies -1047.081228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5818 -2.8834 4.7966 5.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2275 -93.4247 -101.1882 -0.9945 -3.1767 1.3438

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