GENERAL INFO

Title: 000126161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1429.85557209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9714 5.4537 -5.6401 14.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6585 -117.4881 -138.7704 28.7664 11.3744 9.3369

JOB |

Energies

Energy Value Units
SCF Done: -1429.85551810 Eh
Zero-point correction 0.346405 Eh
Thermal correction to Energy 0.371273 Eh
Thermal correction to Enthalpy 0.372218 Eh
Thermal correction to Gibbs Free Energy 0.290152 Eh
Sum of electronic and zero-point Energies -1429.509113 Eh
Sum of electronic and thermal Energies -1429.484245 Eh
Sum of electronic and thermal Enthalpies -1429.483301 Eh
Sum of electronic and thermal Free Energies -1429.565366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9518 7.5026 7.0599 11.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3373 -92.8636 -143.8999 -39.8419 -3.6583 -1.6371

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