GENERAL INFO

Title: 000101408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82709
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: -800.024240121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -1.4340 2.5871 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0811 -63.0835 -78.7103 0.8669 1.3529 1.8775

JOB |

Energies

Energy Value Units
SCF Done: -800.024274815 Eh
Zero-point correction 0.208275 Eh
Thermal correction to Energy 0.223019 Eh
Thermal correction to Enthalpy 0.223964 Eh
Thermal correction to Gibbs Free Energy 0.166953 Eh
Sum of electronic and zero-point Energies -799.816000 Eh
Sum of electronic and thermal Energies -799.801255 Eh
Sum of electronic and thermal Enthalpies -799.800311 Eh
Sum of electronic and thermal Free Energies -799.857322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -1.4138 -2.5983 2.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7724 -62.5194 -78.3315 -1.1543 2.0652 -2.0356

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