GENERAL INFO

Title: 000244854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148907
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: -612.674886515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 0.2102 2.8271 3.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6175 -79.3696 -87.8415 -2.3329 -7.8839 -2.7505

JOB |

Energies

Energy Value Units
SCF Done: -612.674914934 Eh
Zero-point correction 0.251737 Eh
Thermal correction to Energy 0.266379 Eh
Thermal correction to Enthalpy 0.267323 Eh
Thermal correction to Gibbs Free Energy 0.208405 Eh
Sum of electronic and zero-point Energies -612.423178 Eh
Sum of electronic and thermal Energies -612.408536 Eh
Sum of electronic and thermal Enthalpies -612.407592 Eh
Sum of electronic and thermal Free Energies -612.466510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 0.0614 -2.7855 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5257 -79.0622 -89.0293 1.8019 -6.9857 2.2823

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