GENERAL INFO

Title: 000206930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N2OP
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: -1149.48697721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7140 -0.2480 4.2068 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6894 -117.2124 -137.1719 2.6974 -1.2315 -0.9957

JOB |

Energies

Energy Value Units
SCF Done: -1149.48700093 Eh
Zero-point correction 0.386638 Eh
Thermal correction to Energy 0.406162 Eh
Thermal correction to Enthalpy 0.407106 Eh
Thermal correction to Gibbs Free Energy 0.337942 Eh
Sum of electronic and zero-point Energies -1149.100363 Eh
Sum of electronic and thermal Energies -1149.080839 Eh
Sum of electronic and thermal Enthalpies -1149.079895 Eh
Sum of electronic and thermal Free Energies -1149.149059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 0.8922 -4.1766 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9960 -121.0405 -136.6620 2.4367 1.5350 1.8256

Report data Creative Commons License
This HTML file Creative Commons License