GENERAL INFO

Title: 000234042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.144898396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -1.1651 0.7294 1.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7035 -90.8878 -98.1525 6.7244 -5.3210 -1.5774

JOB |

Energies

Energy Value Units
SCF Done: -691.144927093 Eh
Zero-point correction 0.310598 Eh
Thermal correction to Energy 0.326432 Eh
Thermal correction to Enthalpy 0.327376 Eh
Thermal correction to Gibbs Free Energy 0.265762 Eh
Sum of electronic and zero-point Energies -690.834329 Eh
Sum of electronic and thermal Energies -690.818495 Eh
Sum of electronic and thermal Enthalpies -690.817551 Eh
Sum of electronic and thermal Free Energies -690.879165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3613 1.2480 -0.5759 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9091 -90.6998 -98.3653 -7.0909 4.1463 -0.6370

Report data Creative Commons License
This HTML file Creative Commons License