GENERAL INFO

Title: 000180688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 1 O 5 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: -1317.50991707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3127 3.1854 -2.8065 6.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3849 -119.1576 -129.4083 -9.8487 3.0873 -1.8753

JOB |

Energies

Energy Value Units
SCF Done: -1317.50987048 Eh
Zero-point correction 0.344777 Eh
Thermal correction to Energy 0.368451 Eh
Thermal correction to Enthalpy 0.369395 Eh
Thermal correction to Gibbs Free Energy 0.289205 Eh
Sum of electronic and zero-point Energies -1317.165093 Eh
Sum of electronic and thermal Energies -1317.141420 Eh
Sum of electronic and thermal Enthalpies -1317.140476 Eh
Sum of electronic and thermal Free Energies -1317.220665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8674 -3.2071 -1.2388 6.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9319 -117.9757 -129.9497 -7.9613 0.0569 -1.9859

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