GENERAL INFO

Title: 000130205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.239558911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 0.4905 -2.3883 2.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6035 -56.5825 -105.6439 -2.4087 4.7256 -2.2826

JOB |

Energies

Energy Value Units
SCF Done: -822.239555488 Eh
Zero-point correction 0.274524 Eh
Thermal correction to Energy 0.291745 Eh
Thermal correction to Enthalpy 0.292689 Eh
Thermal correction to Gibbs Free Energy 0.227169 Eh
Sum of electronic and zero-point Energies -821.965031 Eh
Sum of electronic and thermal Energies -821.947811 Eh
Sum of electronic and thermal Enthalpies -821.946867 Eh
Sum of electronic and thermal Free Energies -822.012387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5127 0.7972 -2.3585 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5249 -56.4710 -105.7338 -2.3483 4.1964 -2.0059

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