GENERAL INFO

Title: 000183411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.410491722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0649 0.4775 -1.2257 6.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6026 -142.2592 -119.2507 2.0164 -10.5588 6.6323

JOB |

Energies

Energy Value Units
SCF Done: -938.410486987 Eh
Zero-point correction 0.318775 Eh
Thermal correction to Energy 0.340799 Eh
Thermal correction to Enthalpy 0.341743 Eh
Thermal correction to Gibbs Free Energy 0.266806 Eh
Sum of electronic and zero-point Energies -938.091712 Eh
Sum of electronic and thermal Energies -938.069688 Eh
Sum of electronic and thermal Enthalpies -938.068744 Eh
Sum of electronic and thermal Free Energies -938.143681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0516 0.5392 -1.2622 6.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3059 -143.9541 -117.4244 3.4373 -9.5784 2.2421

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