GENERAL INFO

Title: 000114756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1085.57662988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7044 0.3288 0.3592 4.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5330 -80.4620 -98.9198 0.2129 4.9420 -2.6133

JOB |

Energies

Energy Value Units
SCF Done: -1085.57649291 Eh
Zero-point correction 0.242420 Eh
Thermal correction to Energy 0.261226 Eh
Thermal correction to Enthalpy 0.262170 Eh
Thermal correction to Gibbs Free Energy 0.195106 Eh
Sum of electronic and zero-point Energies -1085.334073 Eh
Sum of electronic and thermal Energies -1085.315267 Eh
Sum of electronic and thermal Enthalpies -1085.314323 Eh
Sum of electronic and thermal Free Energies -1085.381387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6836 -0.1486 0.6422 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4349 -80.4540 -99.8718 -2.8171 6.0500 -0.3495

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