GENERAL INFO

Title: 000250475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.753106871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8080 4.7364 -2.6924 5.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6528 -101.2802 -90.0986 4.0235 -0.2705 7.6775

JOB |

Energies

Energy Value Units
SCF Done: -671.753214679 Eh
Zero-point correction 0.267018 Eh
Thermal correction to Energy 0.282705 Eh
Thermal correction to Enthalpy 0.283649 Eh
Thermal correction to Gibbs Free Energy 0.222198 Eh
Sum of electronic and zero-point Energies -671.486196 Eh
Sum of electronic and thermal Energies -671.470510 Eh
Sum of electronic and thermal Enthalpies -671.469565 Eh
Sum of electronic and thermal Free Energies -671.531017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2625 -4.6276 3.1536 5.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0031 -101.0147 -91.7874 -2.1561 -0.3111 8.9316

Report data Creative Commons License
This HTML file Creative Commons License