GENERAL INFO

Title: 000240161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152681
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: -671.794887557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 0.8842 3.9404 4.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0739 -87.4563 -93.7212 -0.3935 2.4636 -5.1036

JOB |

Energies

Energy Value Units
SCF Done: -671.794986804 Eh
Zero-point correction 0.270917 Eh
Thermal correction to Energy 0.285114 Eh
Thermal correction to Enthalpy 0.286058 Eh
Thermal correction to Gibbs Free Energy 0.227691 Eh
Sum of electronic and zero-point Energies -671.524069 Eh
Sum of electronic and thermal Energies -671.509873 Eh
Sum of electronic and thermal Enthalpies -671.508928 Eh
Sum of electronic and thermal Free Energies -671.567296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 0.6651 -3.9289 4.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5029 -86.8977 -94.8395 0.7085 2.2290 4.6912

Report data Creative Commons License
This HTML file Creative Commons License