GENERAL INFO

Title: 000181225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 4 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: -1204.28439832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1322 -1.3869 3.3163 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6239 -113.5500 -136.4654 -3.1453 -14.9632 2.5389

JOB |

Energies

Energy Value Units
SCF Done: -1204.28432963 Eh
Zero-point correction 0.335065 Eh
Thermal correction to Energy 0.357358 Eh
Thermal correction to Enthalpy 0.358302 Eh
Thermal correction to Gibbs Free Energy 0.281658 Eh
Sum of electronic and zero-point Energies -1203.949265 Eh
Sum of electronic and thermal Energies -1203.926972 Eh
Sum of electronic and thermal Enthalpies -1203.926028 Eh
Sum of electronic and thermal Free Energies -1204.002671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 -2.5245 -3.1739 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3698 -115.3972 -138.7887 -1.8600 -9.0658 6.8920

Report data Creative Commons License
This HTML file Creative Commons License