GENERAL INFO

Title: 000036385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.967014281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 0.1524 2.6064 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1812 -89.0038 -97.3527 0.6480 -5.6319 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -689.967011642 Eh
Zero-point correction 0.285957 Eh
Thermal correction to Energy 0.302069 Eh
Thermal correction to Enthalpy 0.303013 Eh
Thermal correction to Gibbs Free Energy 0.240371 Eh
Sum of electronic and zero-point Energies -689.681055 Eh
Sum of electronic and thermal Energies -689.664943 Eh
Sum of electronic and thermal Enthalpies -689.663999 Eh
Sum of electronic and thermal Free Energies -689.726641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1119 0.7943 1.9105 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9498 -89.4992 -98.2523 2.3783 1.8041 -2.8010

Report data Creative Commons License
This HTML file Creative Commons License