GENERAL INFO

Title: 000294256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O
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: -615.050106484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3604 -0.2022 -0.8959 0.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6072 -85.6367 -89.4593 2.6111 -0.2375 -1.2673

JOB |

Energies

Energy Value Units
SCF Done: -615.050071665 Eh
Zero-point correction 0.300626 Eh
Thermal correction to Energy 0.314805 Eh
Thermal correction to Enthalpy 0.315749 Eh
Thermal correction to Gibbs Free Energy 0.258561 Eh
Sum of electronic and zero-point Energies -614.749445 Eh
Sum of electronic and thermal Energies -614.735266 Eh
Sum of electronic and thermal Enthalpies -614.734322 Eh
Sum of electronic and thermal Free Energies -614.791511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 0.0440 -0.9210 0.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5452 -85.4154 -89.8231 2.3974 -0.1480 0.5448

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