GENERAL INFO

Title: 000092740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.707007452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3656 2.8224 2.4451 5.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0969 -120.9565 -117.5108 -22.1263 -9.6907 -4.0479

JOB |

Energies

Energy Value Units
SCF Done: -902.707035804 Eh
Zero-point correction 0.365752 Eh
Thermal correction to Energy 0.384081 Eh
Thermal correction to Enthalpy 0.385026 Eh
Thermal correction to Gibbs Free Energy 0.319410 Eh
Sum of electronic and zero-point Energies -902.341284 Eh
Sum of electronic and thermal Energies -902.322954 Eh
Sum of electronic and thermal Enthalpies -902.322010 Eh
Sum of electronic and thermal Free Energies -902.387625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2846 3.4363 1.6371 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3435 -124.2812 -115.5547 -24.4375 -3.8890 -2.2836

Report data Creative Commons License
This HTML file Creative Commons License