GENERAL INFO

Title: 000207677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2
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: -763.902909409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5714 -4.0116 0.7665 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0841 -103.8900 -102.6493 -3.4301 -1.8493 -1.0875

JOB |

Energies

Energy Value Units
SCF Done: -763.902882013 Eh
Zero-point correction 0.265284 Eh
Thermal correction to Energy 0.283156 Eh
Thermal correction to Enthalpy 0.284100 Eh
Thermal correction to Gibbs Free Energy 0.216959 Eh
Sum of electronic and zero-point Energies -763.637598 Eh
Sum of electronic and thermal Energies -763.619726 Eh
Sum of electronic and thermal Enthalpies -763.618782 Eh
Sum of electronic and thermal Free Energies -763.685923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4514 4.0689 0.6979 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8845 -103.9365 -102.5948 -2.3264 2.3466 1.2962

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