GENERAL INFO

Title: 000224696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130759
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: -649.539429478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8939 -5.7654 -0.1192 6.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3866 -93.0883 -86.4808 -15.1682 -0.1198 -2.2940

JOB |

Energies

Energy Value Units
SCF Done: -649.539424977 Eh
Zero-point correction 0.235784 Eh
Thermal correction to Energy 0.249329 Eh
Thermal correction to Enthalpy 0.250273 Eh
Thermal correction to Gibbs Free Energy 0.195407 Eh
Sum of electronic and zero-point Energies -649.303641 Eh
Sum of electronic and thermal Energies -649.290096 Eh
Sum of electronic and thermal Enthalpies -649.289152 Eh
Sum of electronic and thermal Free Energies -649.344018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8232 5.7921 -0.4981 6.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5541 -93.8951 -86.8299 -15.0720 1.1025 2.6673

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