GENERAL INFO

Title: 000151413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1199.75885891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3501 0.9538 -0.0893 2.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8651 -102.5832 -119.7833 -6.0880 -31.4960 3.6825

JOB |

Energies

Energy Value Units
SCF Done: -1199.75884199 Eh
Zero-point correction 0.262020 Eh
Thermal correction to Energy 0.282662 Eh
Thermal correction to Enthalpy 0.283606 Eh
Thermal correction to Gibbs Free Energy 0.207437 Eh
Sum of electronic and zero-point Energies -1199.496822 Eh
Sum of electronic and thermal Energies -1199.476180 Eh
Sum of electronic and thermal Enthalpies -1199.475236 Eh
Sum of electronic and thermal Free Energies -1199.551405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2567 1.1603 0.0257 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7335 -104.6722 -117.8913 -2.5990 -32.4837 3.1163

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