GENERAL INFO

Title: 000060024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -671.740428512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5290 1.7162 1.6728 2.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1433 -83.1068 -94.5251 -5.7080 -0.3038 -2.6157

JOB |

Energies

Energy Value Units
SCF Done: -671.740383775 Eh
Zero-point correction 0.265428 Eh
Thermal correction to Energy 0.282317 Eh
Thermal correction to Enthalpy 0.283261 Eh
Thermal correction to Gibbs Free Energy 0.219331 Eh
Sum of electronic and zero-point Energies -671.474955 Eh
Sum of electronic and thermal Energies -671.458067 Eh
Sum of electronic and thermal Enthalpies -671.457123 Eh
Sum of electronic and thermal Free Energies -671.521052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4503 -1.8867 1.5037 2.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6611 -82.8732 -94.3555 -6.3658 -0.1776 3.8286

Report data Creative Commons License
This HTML file Creative Commons License