GENERAL INFO

Title: 000195249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1124.84541585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2119 -1.9652 0.7373 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0357 -107.4876 -103.5263 -3.4804 -2.4169 3.2234

JOB |

Energies

Energy Value Units
SCF Done: -1124.84540832 Eh
Zero-point correction 0.274587 Eh
Thermal correction to Energy 0.293324 Eh
Thermal correction to Enthalpy 0.294268 Eh
Thermal correction to Gibbs Free Energy 0.224748 Eh
Sum of electronic and zero-point Energies -1124.570821 Eh
Sum of electronic and thermal Energies -1124.552084 Eh
Sum of electronic and thermal Enthalpies -1124.551140 Eh
Sum of electronic and thermal Free Energies -1124.620661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2302 -1.9421 0.7676 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1122 -107.5602 -103.7303 -4.4560 -2.0095 3.3864

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