GENERAL INFO

Title: 000209825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1123.32656680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0420 -2.0015 -0.4034 2.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9327 -99.4080 -114.6560 1.3598 0.8327 7.3846

JOB |

Energies

Energy Value Units
SCF Done: -1123.32656302 Eh
Zero-point correction 0.235079 Eh
Thermal correction to Energy 0.252389 Eh
Thermal correction to Enthalpy 0.253333 Eh
Thermal correction to Gibbs Free Energy 0.188134 Eh
Sum of electronic and zero-point Energies -1123.091484 Eh
Sum of electronic and thermal Energies -1123.074174 Eh
Sum of electronic and thermal Enthalpies -1123.073230 Eh
Sum of electronic and thermal Free Energies -1123.138429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8497 -2.0788 -0.4594 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0666 -99.8790 -114.7612 -0.3018 0.2730 6.9953

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