GENERAL INFO

Title: 000140936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -704.315490133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0608 0.9344 -0.9293 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1628 -54.7029 -59.0890 1.7420 0.9394 4.0617

JOB |

Energies

Energy Value Units
SCF Done: -704.315478247 Eh
Zero-point correction 0.143968 Eh
Thermal correction to Energy 0.154173 Eh
Thermal correction to Enthalpy 0.155117 Eh
Thermal correction to Gibbs Free Energy 0.107773 Eh
Sum of electronic and zero-point Energies -704.171510 Eh
Sum of electronic and thermal Energies -704.161305 Eh
Sum of electronic and thermal Enthalpies -704.160361 Eh
Sum of electronic and thermal Free Energies -704.207705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 1.0449 0.9407 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0915 -55.1842 -58.1751 -0.8632 2.1301 -3.9279

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