GENERAL INFO

Title: 000179799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 O 3 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: -819.923298941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2063 2.7191 -3.0806 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8019 -68.1667 -74.9805 -2.3903 -0.7540 7.3733

JOB |

Energies

Energy Value Units
SCF Done: -819.923260248 Eh
Zero-point correction 0.196135 Eh
Thermal correction to Energy 0.210289 Eh
Thermal correction to Enthalpy 0.211233 Eh
Thermal correction to Gibbs Free Energy 0.153237 Eh
Sum of electronic and zero-point Energies -819.727126 Eh
Sum of electronic and thermal Energies -819.712971 Eh
Sum of electronic and thermal Enthalpies -819.712027 Eh
Sum of electronic and thermal Free Energies -819.770023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 2.7806 3.0128 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7746 -68.0309 -74.4163 2.1828 -1.1864 -7.2021

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