GENERAL INFO

Title: 000265589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N2O3P
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: -1143.96798745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2683 6.0175 -1.0284 6.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5225 -123.3872 -111.3301 13.7224 -9.8739 -5.5916

JOB |

Energies

Energy Value Units
SCF Done: -1143.96787247 Eh
Zero-point correction 0.299952 Eh
Thermal correction to Energy 0.318396 Eh
Thermal correction to Enthalpy 0.319340 Eh
Thermal correction to Gibbs Free Energy 0.252853 Eh
Sum of electronic and zero-point Energies -1143.667921 Eh
Sum of electronic and thermal Energies -1143.649476 Eh
Sum of electronic and thermal Enthalpies -1143.648532 Eh
Sum of electronic and thermal Free Energies -1143.715020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1382 -6.1722 -0.0606 6.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4590 -119.9435 -114.9111 13.9415 6.9301 6.5590

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