GENERAL INFO

Title: 000229040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22NO3P
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: -1167.19882482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2779 -2.2903 -5.9599 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4359 -125.1072 -128.2065 -1.3395 -2.2945 -13.7968

JOB |

Energies

Energy Value Units
SCF Done: -1167.19882084 Eh
Zero-point correction 0.340425 Eh
Thermal correction to Energy 0.360953 Eh
Thermal correction to Enthalpy 0.361897 Eh
Thermal correction to Gibbs Free Energy 0.289428 Eh
Sum of electronic and zero-point Energies -1166.858396 Eh
Sum of electronic and thermal Energies -1166.837868 Eh
Sum of electronic and thermal Enthalpies -1166.836923 Eh
Sum of electronic and thermal Free Energies -1166.909393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2392 2.3789 -5.9333 6.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9345 -125.1249 -127.3764 -1.2732 1.5250 13.4058

Report data Creative Commons License
This HTML file Creative Commons License