GENERAL INFO

Title: 000225320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14NO4P
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: -1009.20795406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8856 4.3963 4.2768 8.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4548 -89.7095 -93.8871 -2.3494 -0.2920 -3.7669

JOB |

Energies

Energy Value Units
SCF Done: -1009.20797088 Eh
Zero-point correction 0.218318 Eh
Thermal correction to Energy 0.234538 Eh
Thermal correction to Enthalpy 0.235482 Eh
Thermal correction to Gibbs Free Energy 0.173240 Eh
Sum of electronic and zero-point Energies -1008.989653 Eh
Sum of electronic and thermal Energies -1008.973433 Eh
Sum of electronic and thermal Enthalpies -1008.972489 Eh
Sum of electronic and thermal Free Energies -1009.034731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2412 0.3753 -4.4382 8.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9389 -88.5593 -97.2683 5.7559 -4.0067 0.5762

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