GENERAL INFO

Title: 000248750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150340
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: -649.573455988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3390 -0.6333 1.1614 3.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4412 -89.0765 -89.4925 12.1221 -2.5915 -2.7476

JOB |

Energies

Energy Value Units
SCF Done: -649.573458557 Eh
Zero-point correction 0.235045 Eh
Thermal correction to Energy 0.249209 Eh
Thermal correction to Enthalpy 0.250153 Eh
Thermal correction to Gibbs Free Energy 0.194810 Eh
Sum of electronic and zero-point Energies -649.338414 Eh
Sum of electronic and thermal Energies -649.324249 Eh
Sum of electronic and thermal Enthalpies -649.323305 Eh
Sum of electronic and thermal Free Energies -649.378649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3348 0.7021 1.1338 3.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1386 -89.4196 -89.5668 12.1611 2.5498 2.7405

Report data Creative Commons License
This HTML file Creative Commons License