GENERAL INFO

Title: 000156455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95570
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: -819.902077119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 -2.1449 3.2190 4.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5317 -64.6738 -76.1296 -0.4776 7.1157 7.1663

JOB |

Energies

Energy Value Units
SCF Done: -819.902111509 Eh
Zero-point correction 0.196100 Eh
Thermal correction to Energy 0.210621 Eh
Thermal correction to Enthalpy 0.211565 Eh
Thermal correction to Gibbs Free Energy 0.153869 Eh
Sum of electronic and zero-point Energies -819.706011 Eh
Sum of electronic and thermal Energies -819.691490 Eh
Sum of electronic and thermal Enthalpies -819.690546 Eh
Sum of electronic and thermal Free Energies -819.748242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6749 1.7841 3.3300 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2666 -63.3798 -76.0161 0.0386 -7.5486 -5.8519

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