GENERAL INFO

Title: 000148836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 O 4 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: -1047.27692213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7924 -1.2522 -3.3446 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1778 -90.5422 -95.4668 -11.9627 -9.1888 -0.8326

JOB |

Energies

Energy Value Units
SCF Done: -1047.27688409 Eh
Zero-point correction 0.222779 Eh
Thermal correction to Energy 0.240933 Eh
Thermal correction to Enthalpy 0.241877 Eh
Thermal correction to Gibbs Free Energy 0.174012 Eh
Sum of electronic and zero-point Energies -1047.054105 Eh
Sum of electronic and thermal Energies -1047.035951 Eh
Sum of electronic and thermal Enthalpies -1047.035007 Eh
Sum of electronic and thermal Free Energies -1047.102872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 2.5484 2.6482 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5180 -92.7702 -94.3037 12.6045 3.5308 -2.2457

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