GENERAL INFO

Title: 000198947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 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: -672.724760754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5144 0.8432 2.8950 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7187 -90.3462 -98.6376 3.6206 -3.1159 3.1407

JOB |

Energies

Energy Value Units
SCF Done: -672.724748182 Eh
Zero-point correction 0.272731 Eh
Thermal correction to Energy 0.289211 Eh
Thermal correction to Enthalpy 0.290156 Eh
Thermal correction to Gibbs Free Energy 0.227791 Eh
Sum of electronic and zero-point Energies -672.452017 Eh
Sum of electronic and thermal Energies -672.435537 Eh
Sum of electronic and thermal Enthalpies -672.434593 Eh
Sum of electronic and thermal Free Energies -672.496957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8429 -0.8979 2.5538 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1247 -90.4751 -98.8254 3.8322 3.6261 -2.1290

Report data Creative Commons License
This HTML file Creative Commons License