GENERAL INFO

Title: 000057562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.834624818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -0.9314 1.1995 1.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5266 -101.3881 -99.8849 6.2773 -0.0552 -6.7065

JOB |

Energies

Energy Value Units
SCF Done: -747.834623710 Eh
Zero-point correction 0.277910 Eh
Thermal correction to Energy 0.294791 Eh
Thermal correction to Enthalpy 0.295736 Eh
Thermal correction to Gibbs Free Energy 0.229206 Eh
Sum of electronic and zero-point Energies -747.556714 Eh
Sum of electronic and thermal Energies -747.539832 Eh
Sum of electronic and thermal Enthalpies -747.538888 Eh
Sum of electronic and thermal Free Energies -747.605418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 1.3411 -0.7147 1.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5609 -96.0561 -105.0861 -5.6191 -3.1059 -4.8915

Report data Creative Commons License
This HTML file Creative Commons License