GENERAL INFO

Title: 000028915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -899.196731482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 0.1876 -1.7308 1.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3983 -128.4047 -117.3894 -4.5048 5.0683 5.7539

JOB |

Energies

Energy Value Units
SCF Done: -899.196707153 Eh
Zero-point correction 0.298880 Eh
Thermal correction to Energy 0.315907 Eh
Thermal correction to Enthalpy 0.316851 Eh
Thermal correction to Gibbs Free Energy 0.252211 Eh
Sum of electronic and zero-point Energies -898.897827 Eh
Sum of electronic and thermal Energies -898.880800 Eh
Sum of electronic and thermal Enthalpies -898.879856 Eh
Sum of electronic and thermal Free Energies -898.944496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6591 0.4923 1.6504 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4167 -129.0398 -115.4394 7.9251 4.1374 -3.9433

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