GENERAL INFO

Title: 000089268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 1 O 3 P 1
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: -1092.26799299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3306 0.1442 4.5294 6.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0629 -111.2173 -119.4858 -2.9815 9.9530 5.3626

JOB |

Energies

Energy Value Units
SCF Done: -1092.26793950 Eh
Zero-point correction 0.350295 Eh
Thermal correction to Energy 0.370381 Eh
Thermal correction to Enthalpy 0.371325 Eh
Thermal correction to Gibbs Free Energy 0.299955 Eh
Sum of electronic and zero-point Energies -1091.917645 Eh
Sum of electronic and thermal Energies -1091.897559 Eh
Sum of electronic and thermal Enthalpies -1091.896615 Eh
Sum of electronic and thermal Free Energies -1091.967985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3967 1.2253 -4.2961 6.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6612 -109.7092 -119.0854 3.1042 10.3815 -2.3165

Report data Creative Commons License
This HTML file Creative Commons License