GENERAL INFO

Title: 000162686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101242
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: -671.810231539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5730 -1.9077 -2.8828 4.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6613 -81.9985 -92.2661 -3.1714 -6.5637 0.8429

JOB |

Energies

Energy Value Units
SCF Done: -671.810239281 Eh
Zero-point correction 0.267082 Eh
Thermal correction to Energy 0.283231 Eh
Thermal correction to Enthalpy 0.284175 Eh
Thermal correction to Gibbs Free Energy 0.222248 Eh
Sum of electronic and zero-point Energies -671.543158 Eh
Sum of electronic and thermal Energies -671.527009 Eh
Sum of electronic and thermal Enthalpies -671.526065 Eh
Sum of electronic and thermal Free Energies -671.587992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8223 1.3076 2.8974 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2573 -81.2932 -93.7765 -2.3002 6.8930 1.1757

Report data Creative Commons License
This HTML file Creative Commons License