GENERAL INFO

Title: 000071287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1086.52419096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3926 -2.0766 -1.8257 3.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4401 -93.9630 -109.9171 0.4220 -5.8934 -0.4139

JOB |

Energies

Energy Value Units
SCF Done: -1086.52414192 Eh
Zero-point correction 0.251512 Eh
Thermal correction to Energy 0.269841 Eh
Thermal correction to Enthalpy 0.270785 Eh
Thermal correction to Gibbs Free Energy 0.203134 Eh
Sum of electronic and zero-point Energies -1086.272630 Eh
Sum of electronic and thermal Energies -1086.254301 Eh
Sum of electronic and thermal Enthalpies -1086.253357 Eh
Sum of electronic and thermal Free Energies -1086.321008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9280 2.4136 1.7023 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0769 -94.0022 -108.5088 -0.1915 6.7309 -0.5075

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