GENERAL INFO

Title: 000218248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129609
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: -649.533536036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6857 1.2167 0.0382 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1608 -84.6269 -93.5682 -13.8936 -0.0669 0.2303

JOB |

Energies

Energy Value Units
SCF Done: -649.533531651 Eh
Zero-point correction 0.235674 Eh
Thermal correction to Energy 0.249908 Eh
Thermal correction to Enthalpy 0.250852 Eh
Thermal correction to Gibbs Free Energy 0.193489 Eh
Sum of electronic and zero-point Energies -649.297857 Eh
Sum of electronic and thermal Energies -649.283624 Eh
Sum of electronic and thermal Enthalpies -649.282680 Eh
Sum of electronic and thermal Free Energies -649.340042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 1.1695 0.0014 2.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2532 -85.1001 -93.5764 -13.3431 0.0010 0.0055

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