GENERAL INFO

Title: 000233602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.729454634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0080 -3.2766 -0.9432 4.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0490 -90.7773 -84.2901 -20.5954 -2.9319 -0.8083

JOB |

Energies

Energy Value Units
SCF Done: -650.729399603 Eh
Zero-point correction 0.260549 Eh
Thermal correction to Energy 0.273981 Eh
Thermal correction to Enthalpy 0.274926 Eh
Thermal correction to Gibbs Free Energy 0.218978 Eh
Sum of electronic and zero-point Energies -650.468851 Eh
Sum of electronic and thermal Energies -650.455418 Eh
Sum of electronic and thermal Enthalpies -650.454474 Eh
Sum of electronic and thermal Free Energies -650.510421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9048 3.3251 1.0842 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6862 -90.2698 -86.6245 -18.7731 -9.4827 -4.0525

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