GENERAL INFO

Title: 000063142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -970.037219063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7758 -3.0648 1.7989 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1152 -129.6711 -127.9134 -0.0682 0.5446 -4.7917

JOB |

Energies

Energy Value Units
SCF Done: -970.037185236 Eh
Zero-point correction 0.271496 Eh
Thermal correction to Energy 0.288874 Eh
Thermal correction to Enthalpy 0.289818 Eh
Thermal correction to Gibbs Free Energy 0.224909 Eh
Sum of electronic and zero-point Energies -969.765690 Eh
Sum of electronic and thermal Energies -969.748311 Eh
Sum of electronic and thermal Enthalpies -969.747367 Eh
Sum of electronic and thermal Free Energies -969.812276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7230 3.3423 1.2807 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2437 -127.7530 -129.5677 -0.0890 -0.1430 4.8786

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