GENERAL INFO

Title: 000041191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 3 O 5 P 1
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: -1389.87932077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 1.1803 0.1870 1.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0689 -135.7096 -133.3274 -0.3315 -1.7557 7.1907

JOB |

Energies

Energy Value Units
SCF Done: -1389.87926607 Eh
Zero-point correction 0.365371 Eh
Thermal correction to Energy 0.393004 Eh
Thermal correction to Enthalpy 0.393948 Eh
Thermal correction to Gibbs Free Energy 0.305373 Eh
Sum of electronic and zero-point Energies -1389.513895 Eh
Sum of electronic and thermal Energies -1389.486262 Eh
Sum of electronic and thermal Enthalpies -1389.485318 Eh
Sum of electronic and thermal Free Energies -1389.573893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 -0.8658 0.9103 1.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9390 -126.8723 -141.0727 2.9389 -2.6869 -1.9979

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