GENERAL INFO

Title: 000003778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -728.031971340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2713 -5.4085 0.4933 5.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2860 -97.8238 -102.5854 -5.4606 0.0615 0.9316

JOB |

Energies

Energy Value Units
SCF Done: -728.031963266 Eh
Zero-point correction 0.290650 Eh
Thermal correction to Energy 0.307712 Eh
Thermal correction to Enthalpy 0.308656 Eh
Thermal correction to Gibbs Free Energy 0.246440 Eh
Sum of electronic and zero-point Energies -727.741313 Eh
Sum of electronic and thermal Energies -727.724251 Eh
Sum of electronic and thermal Enthalpies -727.723307 Eh
Sum of electronic and thermal Free Energies -727.785523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1741 5.4125 -0.4932 5.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5219 -97.8228 -102.5960 4.8793 -0.1528 0.9552

Report data Creative Commons License
This HTML file Creative Commons License