GENERAL INFO

Title: 000298816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO3P
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: -975.700176386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7069 5.3876 2.3515 6.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2053 -101.8007 -96.1317 14.4150 6.0728 -3.5000

JOB |

Energies

Energy Value Units
SCF Done: -975.700136332 Eh
Zero-point correction 0.287097 Eh
Thermal correction to Energy 0.303780 Eh
Thermal correction to Enthalpy 0.304724 Eh
Thermal correction to Gibbs Free Energy 0.244324 Eh
Sum of electronic and zero-point Energies -975.413039 Eh
Sum of electronic and thermal Energies -975.396356 Eh
Sum of electronic and thermal Enthalpies -975.395412 Eh
Sum of electronic and thermal Free Energies -975.455812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9472 5.7177 0.1511 6.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5168 -101.8001 -94.4865 15.2125 0.2500 -0.2086

Report data Creative Commons License
This HTML file Creative Commons License