GENERAL INFO

Title: 000193552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 3
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: -822.999001952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5859 -5.9838 0.0659 6.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5714 -114.2649 -102.7879 15.0443 8.1011 -3.7104

JOB |

Energies

Energy Value Units
SCF Done: -822.999063891 Eh
Zero-point correction 0.286366 Eh
Thermal correction to Energy 0.301526 Eh
Thermal correction to Enthalpy 0.302470 Eh
Thermal correction to Gibbs Free Energy 0.244206 Eh
Sum of electronic and zero-point Energies -822.712698 Eh
Sum of electronic and thermal Energies -822.697538 Eh
Sum of electronic and thermal Enthalpies -822.696594 Eh
Sum of electronic and thermal Free Energies -822.754858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4274 6.0661 0.3576 6.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8413 -114.2094 -103.3403 -14.8329 -9.0499 -4.6247

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