GENERAL INFO

Title: 000034758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.550039187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8770 1.6516 1.0686 5.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1761 -128.0437 -119.5222 -27.9982 -10.1365 -1.3025

JOB |

Energies

Energy Value Units
SCF Done: -901.550084984 Eh
Zero-point correction 0.341104 Eh
Thermal correction to Energy 0.360625 Eh
Thermal correction to Enthalpy 0.361569 Eh
Thermal correction to Gibbs Free Energy 0.290886 Eh
Sum of electronic and zero-point Energies -901.208981 Eh
Sum of electronic and thermal Energies -901.189460 Eh
Sum of electronic and thermal Enthalpies -901.188516 Eh
Sum of electronic and thermal Free Energies -901.259199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8853 1.8311 -0.6652 5.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0694 -128.6070 -119.2058 29.1840 -3.5985 -1.2474

Report data Creative Commons License
This HTML file Creative Commons License