GENERAL INFO

Title: 000063731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 1
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: -783.335641230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 -1.2560 0.6264 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1185 -111.2537 -109.3840 7.4342 1.8799 1.5717

JOB |

Energies

Energy Value Units
SCF Done: -783.335657108 Eh
Zero-point correction 0.308849 Eh
Thermal correction to Energy 0.326344 Eh
Thermal correction to Enthalpy 0.327288 Eh
Thermal correction to Gibbs Free Energy 0.261615 Eh
Sum of electronic and zero-point Energies -783.026808 Eh
Sum of electronic and thermal Energies -783.009313 Eh
Sum of electronic and thermal Enthalpies -783.008369 Eh
Sum of electronic and thermal Free Energies -783.074042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8055 -1.0542 0.9033 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1849 -110.7246 -110.2796 6.9038 0.4103 1.8245

Report data Creative Commons License
This HTML file Creative Commons License