GENERAL INFO

Title: 000059145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -672.759980993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8013 0.4310 -0.5048 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3141 -88.5507 -97.8359 -9.3218 1.1510 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -672.759965285 Eh
Zero-point correction 0.276918 Eh
Thermal correction to Energy 0.292371 Eh
Thermal correction to Enthalpy 0.293315 Eh
Thermal correction to Gibbs Free Energy 0.233964 Eh
Sum of electronic and zero-point Energies -672.483047 Eh
Sum of electronic and thermal Energies -672.467594 Eh
Sum of electronic and thermal Enthalpies -672.466650 Eh
Sum of electronic and thermal Free Energies -672.526001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8256 -0.3585 0.4192 2.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1405 -89.2206 -98.0016 9.3466 0.0040 0.5006

Report data Creative Commons License
This HTML file Creative Commons License