GENERAL INFO

Title: 000072809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -857.258114601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4039 -0.2246 0.0402 3.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0920 -136.5095 -105.0714 0.6498 0.0053 7.4417

JOB |

Energies

Energy Value Units
SCF Done: -857.258012452 Eh
Zero-point correction 0.291429 Eh
Thermal correction to Energy 0.307176 Eh
Thermal correction to Enthalpy 0.308120 Eh
Thermal correction to Gibbs Free Energy 0.248334 Eh
Sum of electronic and zero-point Energies -856.966583 Eh
Sum of electronic and thermal Energies -856.950836 Eh
Sum of electronic and thermal Enthalpies -856.949892 Eh
Sum of electronic and thermal Free Energies -857.009679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4038 -0.2247 -0.0702 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5581 -134.4683 -107.1098 -0.7437 -0.1405 -10.7353

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