GENERAL INFO

Title: 000027166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.724151055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 0.0358 -0.3714 0.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2802 -90.9626 -115.5116 12.7813 -6.7559 -0.1260

JOB |

Energies

Energy Value Units
SCF Done: -900.724164201 Eh
Zero-point correction 0.330868 Eh
Thermal correction to Energy 0.350480 Eh
Thermal correction to Enthalpy 0.351424 Eh
Thermal correction to Gibbs Free Energy 0.281440 Eh
Sum of electronic and zero-point Energies -900.393296 Eh
Sum of electronic and thermal Energies -900.373684 Eh
Sum of electronic and thermal Enthalpies -900.372740 Eh
Sum of electronic and thermal Free Energies -900.442724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8587 -0.4806 -0.9184 1.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7946 -92.0679 -115.5451 10.2022 5.9355 1.3815

Report data Creative Commons License
This HTML file Creative Commons License