GENERAL INFO

Title: 000001726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -780.673530079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1276 -0.1809 -0.2024 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4538 -69.0083 -63.7461 -6.3970 7.6053 7.6570

JOB |

Energies

Energy Value Units
SCF Done: -780.673532093 Eh
Zero-point correction 0.169242 Eh
Thermal correction to Energy 0.182004 Eh
Thermal correction to Enthalpy 0.182948 Eh
Thermal correction to Gibbs Free Energy 0.129240 Eh
Sum of electronic and zero-point Energies -780.504290 Eh
Sum of electronic and thermal Energies -780.491529 Eh
Sum of electronic and thermal Enthalpies -780.490584 Eh
Sum of electronic and thermal Free Energies -780.544293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1258 -0.2501 -0.1248 1.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5266 -61.9065 -71.2500 -2.2658 9.1938 6.8015

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