GENERAL INFO

Title: 000105356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.290549222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 -3.2778 -2.3585 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1092 -97.3097 -108.0510 -1.5088 -5.1179 -1.3630

JOB |

Energies

Energy Value Units
SCF Done: -750.290539857 Eh
Zero-point correction 0.322814 Eh
Thermal correction to Energy 0.341672 Eh
Thermal correction to Enthalpy 0.342616 Eh
Thermal correction to Gibbs Free Energy 0.274293 Eh
Sum of electronic and zero-point Energies -749.967726 Eh
Sum of electronic and thermal Energies -749.948868 Eh
Sum of electronic and thermal Enthalpies -749.947923 Eh
Sum of electronic and thermal Free Energies -750.016247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0020 3.9768 -0.4666 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5147 -100.6804 -104.5637 -4.7125 3.5047 5.3360

Report data Creative Commons License
This HTML file Creative Commons License