GENERAL INFO

Title: 000133497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.16718918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3701 1.7935 -1.4124 9.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5408 -93.7913 -108.0763 -0.2005 11.2196 4.8311

JOB |

Energies

Energy Value Units
SCF Done: -1164.16712039 Eh
Zero-point correction 0.300697 Eh
Thermal correction to Energy 0.319733 Eh
Thermal correction to Enthalpy 0.320677 Eh
Thermal correction to Gibbs Free Energy 0.253099 Eh
Sum of electronic and zero-point Energies -1163.866424 Eh
Sum of electronic and thermal Energies -1163.847387 Eh
Sum of electronic and thermal Enthalpies -1163.846443 Eh
Sum of electronic and thermal Free Energies -1163.914022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6422 -1.8268 -2.5237 11.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5723 -92.0047 -108.5985 1.0917 -9.0952 -0.3689

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