GENERAL INFO

Title: 000245178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2O3P
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: -1216.53166735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4578 2.6177 2.6390 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1708 -111.3738 -133.4723 6.8737 -15.3370 -4.7218

JOB |

Energies

Energy Value Units
SCF Done: -1216.53167040 Eh
Zero-point correction 0.246358 Eh
Thermal correction to Energy 0.264633 Eh
Thermal correction to Enthalpy 0.265577 Eh
Thermal correction to Gibbs Free Energy 0.197960 Eh
Sum of electronic and zero-point Energies -1216.285313 Eh
Sum of electronic and thermal Energies -1216.267038 Eh
Sum of electronic and thermal Enthalpies -1216.266093 Eh
Sum of electronic and thermal Free Energies -1216.333710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 3.6645 1.0003 5.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0515 -121.7014 -120.9245 -3.1219 -17.4390 -11.2273

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