GENERAL INFO

Title: 000249788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153067
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: -650.662048601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7502 5.0677 2.3596 5.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4175 -97.6544 -95.7593 -0.9132 -9.6215 3.5874

JOB |

Energies

Energy Value Units
SCF Done: -650.662050915 Eh
Zero-point correction 0.251630 Eh
Thermal correction to Energy 0.269095 Eh
Thermal correction to Enthalpy 0.270039 Eh
Thermal correction to Gibbs Free Energy 0.205350 Eh
Sum of electronic and zero-point Energies -650.410421 Eh
Sum of electronic and thermal Energies -650.392956 Eh
Sum of electronic and thermal Enthalpies -650.392012 Eh
Sum of electronic and thermal Free Energies -650.456700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 -5.0259 2.4773 5.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6088 -99.0192 -96.4851 -0.9719 10.6656 -3.1514

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