GENERAL INFO

Title: 000056631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36345
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: -749.065475275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4617 -0.0265 -1.0149 1.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3559 -98.4340 -102.7422 -7.3367 -5.6348 0.2291

JOB |

Energies

Energy Value Units
SCF Done: -749.065441745 Eh
Zero-point correction 0.301542 Eh
Thermal correction to Energy 0.319268 Eh
Thermal correction to Enthalpy 0.320212 Eh
Thermal correction to Gibbs Free Energy 0.253336 Eh
Sum of electronic and zero-point Energies -748.763900 Eh
Sum of electronic and thermal Energies -748.746174 Eh
Sum of electronic and thermal Enthalpies -748.745230 Eh
Sum of electronic and thermal Free Energies -748.812106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4744 0.2092 -0.9745 1.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1800 -99.4441 -102.5852 -8.2092 3.3189 1.0456

Report data Creative Commons License
This HTML file Creative Commons License