GENERAL INFO

Title: 000294537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.437519465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7788 -2.3959 6.6665 7.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6119 -99.4235 -111.6284 -2.2842 -1.7995 15.1857

JOB |

Energies

Energy Value Units
SCF Done: -804.437533836 Eh
Zero-point correction 0.316412 Eh
Thermal correction to Energy 0.336684 Eh
Thermal correction to Enthalpy 0.337628 Eh
Thermal correction to Gibbs Free Energy 0.263980 Eh
Sum of electronic and zero-point Energies -804.121122 Eh
Sum of electronic and thermal Energies -804.100850 Eh
Sum of electronic and thermal Enthalpies -804.099906 Eh
Sum of electronic and thermal Free Energies -804.173554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6917 2.1924 -6.7460 7.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8650 -97.9372 -113.8854 -0.4505 -0.2693 14.9527

Report data Creative Commons License
This HTML file Creative Commons License