GENERAL INFO

Title: 000280192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174852
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: -649.522562458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0279 6.5252 -0.0026 8.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5014 -101.8297 -91.0541 11.8745 -0.0840 0.0488

JOB |

Energies

Energy Value Units
SCF Done: -649.522565613 Eh
Zero-point correction 0.235339 Eh
Thermal correction to Energy 0.249570 Eh
Thermal correction to Enthalpy 0.250514 Eh
Thermal correction to Gibbs Free Energy 0.191312 Eh
Sum of electronic and zero-point Energies -649.287226 Eh
Sum of electronic and thermal Energies -649.272996 Eh
Sum of electronic and thermal Enthalpies -649.272052 Eh
Sum of electronic and thermal Free Energies -649.331253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8290 -6.7032 -0.0398 8.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7293 -103.2289 -91.0539 -13.0791 0.0644 -0.0426

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