GENERAL INFO

Title: 000097567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1356.74831340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3745 3.0908 -0.4715 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3431 -139.7420 -139.7131 -3.7615 6.0153 3.4296

JOB |

Energies

Energy Value Units
SCF Done: -1356.74825474 Eh
Zero-point correction 0.371861 Eh
Thermal correction to Energy 0.397591 Eh
Thermal correction to Enthalpy 0.398535 Eh
Thermal correction to Gibbs Free Energy 0.312151 Eh
Sum of electronic and zero-point Energies -1356.376394 Eh
Sum of electronic and thermal Energies -1356.350664 Eh
Sum of electronic and thermal Enthalpies -1356.349719 Eh
Sum of electronic and thermal Free Energies -1356.436103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1557 0.2656 3.2702 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5797 -137.8352 -142.2727 -5.8607 6.1792 2.3543

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