GENERAL INFO

Title: 000150059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -954.467508071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0391 4.2070 -1.2931 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0300 -110.9116 -128.3356 18.3653 -4.1854 5.1430

JOB |

Energies

Energy Value Units
SCF Done: -954.467526773 Eh
Zero-point correction 0.311363 Eh
Thermal correction to Energy 0.332283 Eh
Thermal correction to Enthalpy 0.333228 Eh
Thermal correction to Gibbs Free Energy 0.260878 Eh
Sum of electronic and zero-point Energies -954.156163 Eh
Sum of electronic and thermal Energies -954.135243 Eh
Sum of electronic and thermal Enthalpies -954.134299 Eh
Sum of electronic and thermal Free Energies -954.206648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1911 4.0742 1.4593 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2965 -108.9559 -128.2295 -18.6188 -4.0991 -3.8073

Report data Creative Commons License
This HTML file Creative Commons License