GENERAL INFO

Title: 000273213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16NO3P
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: -1011.40006775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2029 -1.0436 -1.8345 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1472 -96.6685 -96.7656 6.0015 3.3562 -2.4471

JOB |

Energies

Energy Value Units
SCF Done: -1011.40002587 Eh
Zero-point correction 0.249017 Eh
Thermal correction to Energy 0.266552 Eh
Thermal correction to Enthalpy 0.267496 Eh
Thermal correction to Gibbs Free Energy 0.200954 Eh
Sum of electronic and zero-point Energies -1011.151009 Eh
Sum of electronic and thermal Energies -1011.133474 Eh
Sum of electronic and thermal Enthalpies -1011.132529 Eh
Sum of electronic and thermal Free Energies -1011.199072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9601 1.4624 -2.0756 4.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4867 -96.7193 -98.1174 -0.7180 -2.9859 3.0593

Report data Creative Commons License
This HTML file Creative Commons License