GENERAL INFO

Title: 000024022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.072397184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4289 -0.9765 2.3193 2.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6370 -99.5914 -101.9668 1.0368 -0.6724 2.3300

JOB |

Energies

Energy Value Units
SCF Done: -749.072463872 Eh
Zero-point correction 0.305797 Eh
Thermal correction to Energy 0.320834 Eh
Thermal correction to Enthalpy 0.321778 Eh
Thermal correction to Gibbs Free Energy 0.261439 Eh
Sum of electronic and zero-point Energies -748.766666 Eh
Sum of electronic and thermal Energies -748.751630 Eh
Sum of electronic and thermal Enthalpies -748.750686 Eh
Sum of electronic and thermal Free Energies -748.811025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5145 1.5706 1.9453 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9796 -100.7035 -100.2418 1.6107 0.8695 -2.3291

Report data Creative Commons License
This HTML file Creative Commons License