GENERAL INFO

Title: 000267209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18NO5P
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: -1429.29419678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1191 3.3332 -0.3129 6.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3570 -134.7319 -141.4997 0.3455 8.5860 -4.1966

JOB |

Energies

Energy Value Units
SCF Done: -1429.29429049 Eh
Zero-point correction 0.320992 Eh
Thermal correction to Energy 0.344331 Eh
Thermal correction to Enthalpy 0.345275 Eh
Thermal correction to Gibbs Free Energy 0.265530 Eh
Sum of electronic and zero-point Energies -1428.973298 Eh
Sum of electronic and thermal Energies -1428.949959 Eh
Sum of electronic and thermal Enthalpies -1428.949015 Eh
Sum of electronic and thermal Free Energies -1429.028761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1046 -3.1789 -1.1248 6.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3289 -133.6669 -142.1659 2.6503 -5.6861 -2.4911

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