GENERAL INFO

Title: 000250609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155864
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: -649.523854990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 5.8289 -0.6803 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9522 -94.8646 -89.5078 -0.0953 2.1887 3.7531

JOB |

Energies

Energy Value Units
SCF Done: -649.523854504 Eh
Zero-point correction 0.236508 Eh
Thermal correction to Energy 0.249949 Eh
Thermal correction to Enthalpy 0.250893 Eh
Thermal correction to Gibbs Free Energy 0.194685 Eh
Sum of electronic and zero-point Energies -649.287346 Eh
Sum of electronic and thermal Energies -649.273906 Eh
Sum of electronic and thermal Enthalpies -649.272962 Eh
Sum of electronic and thermal Free Energies -649.329169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 -5.7730 0.9526 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2610 -94.9184 -89.9318 1.1378 -2.2226 4.1100

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