GENERAL INFO

Title: 000076391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 O 5 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: -1278.16560201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7851 -1.2550 4.5403 9.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7161 -122.3840 -131.4786 2.7346 3.1467 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -1278.16559165 Eh
Zero-point correction 0.316698 Eh
Thermal correction to Energy 0.339797 Eh
Thermal correction to Enthalpy 0.340741 Eh
Thermal correction to Gibbs Free Energy 0.258111 Eh
Sum of electronic and zero-point Energies -1277.848894 Eh
Sum of electronic and thermal Energies -1277.825795 Eh
Sum of electronic and thermal Enthalpies -1277.824851 Eh
Sum of electronic and thermal Free Energies -1277.907481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7961 1.8193 -4.3232 9.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4803 -121.7350 -131.7310 -2.3425 -2.7179 -1.1878

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