GENERAL INFO

Title: 000242513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N2OP
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: -918.678580942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -0.1066 1.6707 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0730 -86.5901 -105.2979 0.1970 -0.2661 4.6070

JOB |

Energies

Energy Value Units
SCF Done: -918.678526013 Eh
Zero-point correction 0.297701 Eh
Thermal correction to Energy 0.316130 Eh
Thermal correction to Enthalpy 0.317074 Eh
Thermal correction to Gibbs Free Energy 0.248113 Eh
Sum of electronic and zero-point Energies -918.380825 Eh
Sum of electronic and thermal Energies -918.362396 Eh
Sum of electronic and thermal Enthalpies -918.361452 Eh
Sum of electronic and thermal Free Energies -918.430413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -0.0689 -1.6709 1.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5474 -86.0787 -105.0732 -0.9977 -2.0352 -4.1362

Report data Creative Commons License
This HTML file Creative Commons License