GENERAL INFO

Title: 000280823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22NO4P
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: -1242.28772554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 -0.3952 3.7868 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9459 -121.4534 -129.4281 -4.2331 -6.6129 2.8939

JOB |

Energies

Energy Value Units
SCF Done: -1242.28772559 Eh
Zero-point correction 0.339350 Eh
Thermal correction to Energy 0.363242 Eh
Thermal correction to Enthalpy 0.364186 Eh
Thermal correction to Gibbs Free Energy 0.281483 Eh
Sum of electronic and zero-point Energies -1241.948375 Eh
Sum of electronic and thermal Energies -1241.924484 Eh
Sum of electronic and thermal Enthalpies -1241.923540 Eh
Sum of electronic and thermal Free Energies -1242.006243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6882 1.4799 3.4634 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2748 -122.3394 -129.8314 -5.3321 -4.1786 -2.2082

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