GENERAL INFO

Title: 000177127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105172
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: -780.648018637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -1.6270 3.7245 4.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4705 -60.4865 -70.6931 -0.9731 4.6193 4.3536

JOB |

Energies

Energy Value Units
SCF Done: -780.647994903 Eh
Zero-point correction 0.168633 Eh
Thermal correction to Energy 0.181883 Eh
Thermal correction to Enthalpy 0.182827 Eh
Thermal correction to Gibbs Free Energy 0.127691 Eh
Sum of electronic and zero-point Energies -780.479362 Eh
Sum of electronic and thermal Energies -780.466112 Eh
Sum of electronic and thermal Enthalpies -780.465168 Eh
Sum of electronic and thermal Free Energies -780.520304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7115 1.0848 -3.8425 4.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5668 -59.6912 -70.6694 1.2891 -4.9224 2.9168

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