GENERAL INFO

Title: 000219231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22NO3P
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: -1319.42760776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3475 0.0349 1.9551 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7851 -128.1038 -146.5003 0.1503 1.0850 -0.3720

JOB |

Energies

Energy Value Units
SCF Done: -1319.42759210 Eh
Zero-point correction 0.364636 Eh
Thermal correction to Energy 0.386753 Eh
Thermal correction to Enthalpy 0.387698 Eh
Thermal correction to Gibbs Free Energy 0.308507 Eh
Sum of electronic and zero-point Energies -1319.062956 Eh
Sum of electronic and thermal Energies -1319.040839 Eh
Sum of electronic and thermal Enthalpies -1319.039895 Eh
Sum of electronic and thermal Free Energies -1319.119085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2777 0.2710 -2.0162 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3358 -128.0266 -146.3703 -0.2110 1.3852 -0.2843

Report data Creative Commons License
This HTML file Creative Commons License