GENERAL INFO

Title: 000265837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20NO4P
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: -1355.32931612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 2.3683 4.6347 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6556 -136.1260 -148.2079 3.0016 8.4606 -0.8561

JOB |

Energies

Energy Value Units
SCF Done: -1355.32917608 Eh
Zero-point correction 0.338308 Eh
Thermal correction to Energy 0.360923 Eh
Thermal correction to Enthalpy 0.361867 Eh
Thermal correction to Gibbs Free Energy 0.284711 Eh
Sum of electronic and zero-point Energies -1354.990869 Eh
Sum of electronic and thermal Energies -1354.968253 Eh
Sum of electronic and thermal Enthalpies -1354.967309 Eh
Sum of electronic and thermal Free Energies -1355.044465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4927 3.3388 3.9755 5.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0019 -138.2328 -146.6359 2.2324 6.6598 -4.1905

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