GENERAL INFO

Title: 000076605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -858.207442474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2215 -0.7875 0.0003 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5863 -102.3398 -123.4976 -7.4005 0.0031 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -858.207455210 Eh
Zero-point correction 0.296112 Eh
Thermal correction to Energy 0.312898 Eh
Thermal correction to Enthalpy 0.313842 Eh
Thermal correction to Gibbs Free Energy 0.252487 Eh
Sum of electronic and zero-point Energies -857.911343 Eh
Sum of electronic and thermal Energies -857.894557 Eh
Sum of electronic and thermal Enthalpies -857.893613 Eh
Sum of electronic and thermal Free Energies -857.954968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2080 0.8250 -0.0006 2.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5455 -102.0723 -123.4975 7.3628 -0.0066 -0.0079

Report data Creative Commons License
This HTML file Creative Commons License