GENERAL INFO

Title: 000005230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 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: -705.518509243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2223 -3.6871 -1.5717 4.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7093 -59.5159 -59.8998 -1.6523 0.3623 -9.0006

JOB |

Energies

Energy Value Units
SCF Done: -705.518508326 Eh
Zero-point correction 0.164466 Eh
Thermal correction to Energy 0.176404 Eh
Thermal correction to Enthalpy 0.177349 Eh
Thermal correction to Gibbs Free Energy 0.126103 Eh
Sum of electronic and zero-point Energies -705.354043 Eh
Sum of electronic and thermal Energies -705.342104 Eh
Sum of electronic and thermal Enthalpies -705.341160 Eh
Sum of electronic and thermal Free Energies -705.392405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2064 2.9357 -2.7357 4.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1546 -53.8916 -65.9449 -1.1695 -0.0598 6.8059

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