GENERAL INFO

Title: 000134256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 1
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: -857.032751611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1774 1.1119 -0.3989 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2649 -97.1933 -122.8299 11.0922 2.1366 -1.6230

JOB |

Energies

Energy Value Units
SCF Done: -857.032780181 Eh
Zero-point correction 0.275432 Eh
Thermal correction to Energy 0.292764 Eh
Thermal correction to Enthalpy 0.293708 Eh
Thermal correction to Gibbs Free Energy 0.228501 Eh
Sum of electronic and zero-point Energies -856.757348 Eh
Sum of electronic and thermal Energies -856.740017 Eh
Sum of electronic and thermal Enthalpies -856.739072 Eh
Sum of electronic and thermal Free Energies -856.804279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1409 1.1637 0.3553 1.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4104 -98.0613 -122.9639 -10.9485 2.2030 0.9228

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