GENERAL INFO

Title: 000265055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18NO4P
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: -1354.14024314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1411 3.3708 -6.0968 7.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3801 -137.5098 -149.4051 0.6774 4.9693 -0.1283

JOB |

Energies

Energy Value Units
SCF Done: -1354.14024482 Eh
Zero-point correction 0.316586 Eh
Thermal correction to Energy 0.339210 Eh
Thermal correction to Enthalpy 0.340154 Eh
Thermal correction to Gibbs Free Energy 0.262121 Eh
Sum of electronic and zero-point Energies -1353.823659 Eh
Sum of electronic and thermal Energies -1353.801035 Eh
Sum of electronic and thermal Enthalpies -1353.800091 Eh
Sum of electronic and thermal Free Energies -1353.878124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 5.6083 4.1449 7.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3321 -140.7668 -147.1883 -0.7789 3.4906 -4.7534

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