GENERAL INFO

Title: 000243336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO3P
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: -1049.46189542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 1.3544 0.3502 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1990 -92.6588 -112.4811 9.2946 7.6601 0.7030

JOB |

Energies

Energy Value Units
SCF Done: -1049.46192603 Eh
Zero-point correction 0.254795 Eh
Thermal correction to Energy 0.272715 Eh
Thermal correction to Enthalpy 0.273659 Eh
Thermal correction to Gibbs Free Energy 0.205604 Eh
Sum of electronic and zero-point Energies -1049.207132 Eh
Sum of electronic and thermal Energies -1049.189211 Eh
Sum of electronic and thermal Enthalpies -1049.188267 Eh
Sum of electronic and thermal Free Energies -1049.256322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8045 1.2393 -0.9818 2.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4637 -93.9678 -114.1259 -8.4469 4.4860 -3.0191

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