GENERAL INFO

Title: 000146020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 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: -760.809193768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 0.1810 2.7893 2.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3485 -61.5015 -64.4476 -2.1685 6.6096 4.5506

JOB |

Energies

Energy Value Units
SCF Done: -760.809169339 Eh
Zero-point correction 0.181700 Eh
Thermal correction to Energy 0.194336 Eh
Thermal correction to Enthalpy 0.195280 Eh
Thermal correction to Gibbs Free Energy 0.142247 Eh
Sum of electronic and zero-point Energies -760.627469 Eh
Sum of electronic and thermal Energies -760.614833 Eh
Sum of electronic and thermal Enthalpies -760.613889 Eh
Sum of electronic and thermal Free Energies -760.666922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 0.5753 -2.8498 2.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0529 -59.1447 -69.8055 -1.2797 2.5491 -5.1963

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