GENERAL INFO

Title: 000124531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 2 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: -1050.82411251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8907 1.1275 -0.4502 6.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8994 -86.4778 -91.4134 -17.9810 5.3784 6.3026

JOB |

Energies

Energy Value Units
SCF Done: -1050.82414045 Eh
Zero-point correction 0.274821 Eh
Thermal correction to Energy 0.292873 Eh
Thermal correction to Enthalpy 0.293818 Eh
Thermal correction to Gibbs Free Energy 0.226310 Eh
Sum of electronic and zero-point Energies -1050.549319 Eh
Sum of electronic and thermal Energies -1050.531267 Eh
Sum of electronic and thermal Enthalpies -1050.530323 Eh
Sum of electronic and thermal Free Energies -1050.597831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7716 -0.2819 0.5224 7.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3168 -84.2383 -97.1164 6.0633 10.1567 4.9334

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