GENERAL INFO

Title: 000258758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.724128679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 1.5828 -0.7486 1.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3430 -82.6017 -87.5277 -4.4851 4.9677 -2.2078

JOB |

Energies

Energy Value Units
SCF Done: -612.724148673 Eh
Zero-point correction 0.253567 Eh
Thermal correction to Energy 0.267890 Eh
Thermal correction to Enthalpy 0.268834 Eh
Thermal correction to Gibbs Free Energy 0.210572 Eh
Sum of electronic and zero-point Energies -612.470582 Eh
Sum of electronic and thermal Energies -612.456259 Eh
Sum of electronic and thermal Enthalpies -612.455315 Eh
Sum of electronic and thermal Free Energies -612.513577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 1.5689 0.7583 1.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2846 -82.8049 -87.4410 3.7548 5.1561 2.0679

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