GENERAL INFO

Title: 000295651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O
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: -649.560149669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 -0.8670 2.7896 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8413 -79.4694 -93.0073 -8.1571 9.0011 -1.4964

JOB |

Energies

Energy Value Units
SCF Done: -649.560142255 Eh
Zero-point correction 0.236182 Eh
Thermal correction to Energy 0.250449 Eh
Thermal correction to Enthalpy 0.251394 Eh
Thermal correction to Gibbs Free Energy 0.195143 Eh
Sum of electronic and zero-point Energies -649.323960 Eh
Sum of electronic and thermal Energies -649.309693 Eh
Sum of electronic and thermal Enthalpies -649.308749 Eh
Sum of electronic and thermal Free Energies -649.364999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -1.8270 2.2125 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6297 -81.1690 -93.2462 -10.5258 3.9523 4.5182

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