GENERAL INFO

Title: 000033065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22059
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: -728.013453575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6162 -2.2868 -3.1856 6.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3646 -103.3165 -107.0984 0.2047 -9.1560 -0.9339

JOB |

Energies

Energy Value Units
SCF Done: -728.013538681 Eh
Zero-point correction 0.292296 Eh
Thermal correction to Energy 0.308632 Eh
Thermal correction to Enthalpy 0.309577 Eh
Thermal correction to Gibbs Free Energy 0.245646 Eh
Sum of electronic and zero-point Energies -727.721243 Eh
Sum of electronic and thermal Energies -727.704906 Eh
Sum of electronic and thermal Enthalpies -727.703962 Eh
Sum of electronic and thermal Free Energies -727.767893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4777 -4.0612 0.3779 6.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3214 -107.0925 -103.9445 -6.6634 -0.7124 -0.2861

Report data Creative Commons License
This HTML file Creative Commons License