GENERAL INFO

Title: 000243547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.597348693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9713 -0.8846 1.6449 2.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8778 -80.2685 -92.9232 3.1013 -3.4769 7.3764

JOB |

Energies

Energy Value Units
SCF Done: -686.597372051 Eh
Zero-point correction 0.229903 Eh
Thermal correction to Energy 0.245390 Eh
Thermal correction to Enthalpy 0.246334 Eh
Thermal correction to Gibbs Free Energy 0.186040 Eh
Sum of electronic and zero-point Energies -686.367469 Eh
Sum of electronic and thermal Energies -686.351982 Eh
Sum of electronic and thermal Enthalpies -686.351038 Eh
Sum of electronic and thermal Free Energies -686.411332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9422 -0.6920 -1.7508 2.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2541 -78.7076 -94.5973 -2.0025 -3.4367 -5.3235

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