GENERAL INFO

Title: 000156749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95379
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: -857.015142943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5373 0.2708 0.2614 5.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4560 -109.0239 -113.6664 -10.8194 1.7290 1.0436

JOB |

Energies

Energy Value Units
SCF Done: -857.015127412 Eh
Zero-point correction 0.275682 Eh
Thermal correction to Energy 0.292541 Eh
Thermal correction to Enthalpy 0.293485 Eh
Thermal correction to Gibbs Free Energy 0.228385 Eh
Sum of electronic and zero-point Energies -856.739445 Eh
Sum of electronic and thermal Energies -856.722586 Eh
Sum of electronic and thermal Enthalpies -856.721642 Eh
Sum of electronic and thermal Free Energies -856.786742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -0.1048 -0.1729 5.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6274 -109.6373 -113.7154 10.8299 -2.2317 0.6749

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