GENERAL INFO

Title: 000064459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.343078148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5534 -2.0211 -0.0011 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1143 -128.6421 -117.0483 -19.1928 -0.0175 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -900.343014705 Eh
Zero-point correction 0.322905 Eh
Thermal correction to Energy 0.338823 Eh
Thermal correction to Enthalpy 0.339767 Eh
Thermal correction to Gibbs Free Energy 0.278969 Eh
Sum of electronic and zero-point Energies -900.020110 Eh
Sum of electronic and thermal Energies -900.004192 Eh
Sum of electronic and thermal Enthalpies -900.003248 Eh
Sum of electronic and thermal Free Energies -900.064045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5867 -1.9785 -0.0009 3.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1806 -127.9915 -117.0483 19.6950 0.0033 0.0046

Report data Creative Commons License
This HTML file Creative Commons License