GENERAL INFO

Title: 000209743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -688.819984051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 -3.6174 0.2823 3.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5406 -86.6864 -100.3232 11.1662 0.3835 1.7899

JOB |

Energies

Energy Value Units
SCF Done: -688.819988891 Eh
Zero-point correction 0.264435 Eh
Thermal correction to Energy 0.279960 Eh
Thermal correction to Enthalpy 0.280904 Eh
Thermal correction to Gibbs Free Energy 0.219452 Eh
Sum of electronic and zero-point Energies -688.555554 Eh
Sum of electronic and thermal Energies -688.540029 Eh
Sum of electronic and thermal Enthalpies -688.539085 Eh
Sum of electronic and thermal Free Energies -688.600537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4118 -3.6190 0.1180 3.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3146 -87.2742 -100.1243 10.1739 1.0734 2.4509

Report data Creative Commons License
This HTML file Creative Commons License