GENERAL INFO

Title: 000158287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 2 O 2 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: -800.043518529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7013 -0.6468 5.7651 5.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5782 -66.0664 -80.2515 -1.5954 2.6531 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -800.043513612 Eh
Zero-point correction 0.209642 Eh
Thermal correction to Energy 0.223975 Eh
Thermal correction to Enthalpy 0.224919 Eh
Thermal correction to Gibbs Free Energy 0.167752 Eh
Sum of electronic and zero-point Energies -799.833871 Eh
Sum of electronic and thermal Energies -799.819538 Eh
Sum of electronic and thermal Enthalpies -799.818594 Eh
Sum of electronic and thermal Free Energies -799.875762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8791 -1.6000 -5.5514 5.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0049 -67.5249 -77.6432 1.0089 -3.3476 -4.5346

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