GENERAL INFO

Title: 000220150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128366
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: -686.610015911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9213 4.1874 -0.7537 4.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6535 -86.2260 -91.9462 -3.6322 -0.5028 -1.1046

JOB |

Energies

Energy Value Units
SCF Done: -686.610027502 Eh
Zero-point correction 0.231965 Eh
Thermal correction to Energy 0.247436 Eh
Thermal correction to Enthalpy 0.248380 Eh
Thermal correction to Gibbs Free Energy 0.186666 Eh
Sum of electronic and zero-point Energies -686.378063 Eh
Sum of electronic and thermal Energies -686.362592 Eh
Sum of electronic and thermal Enthalpies -686.361648 Eh
Sum of electronic and thermal Free Energies -686.423362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9692 4.2316 0.0841 4.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2915 -85.9388 -92.1322 2.5523 -1.3281 0.0854

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