GENERAL INFO

Title: 000249365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153391
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: -671.767130731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2153 0.7919 -0.0219 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0507 -84.9341 -88.9689 -0.1776 9.0382 -1.6869

JOB |

Energies

Energy Value Units
SCF Done: -671.767136315 Eh
Zero-point correction 0.268850 Eh
Thermal correction to Energy 0.282586 Eh
Thermal correction to Enthalpy 0.283531 Eh
Thermal correction to Gibbs Free Energy 0.227716 Eh
Sum of electronic and zero-point Energies -671.498287 Eh
Sum of electronic and thermal Energies -671.484550 Eh
Sum of electronic and thermal Enthalpies -671.483606 Eh
Sum of electronic and thermal Free Energies -671.539421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2283 0.7374 -0.0175 3.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3844 -84.9243 -89.1810 0.3716 8.9798 1.4814

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