GENERAL INFO

Title: 000201511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.982744090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 -1.8785 -2.5562 4.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0980 -96.2678 -94.3755 8.8593 7.0756 -5.9236

JOB |

Energies

Energy Value Units
SCF Done: -673.982742390 Eh
Zero-point correction 0.299073 Eh
Thermal correction to Energy 0.314771 Eh
Thermal correction to Enthalpy 0.315715 Eh
Thermal correction to Gibbs Free Energy 0.254680 Eh
Sum of electronic and zero-point Energies -673.683670 Eh
Sum of electronic and thermal Energies -673.667972 Eh
Sum of electronic and thermal Enthalpies -673.667027 Eh
Sum of electronic and thermal Free Energies -673.728062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 2.8550 2.4592 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7828 -102.1882 -93.9328 -11.2922 -4.8817 -7.2087

Report data Creative Commons License
This HTML file Creative Commons License