GENERAL INFO

Title: 000024430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16715
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: -970.006527954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 -0.9129 -0.0231 1.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1489 -100.6000 -139.8810 0.6854 -0.1506 1.6081

JOB |

Energies

Energy Value Units
SCF Done: -970.006541024 Eh
Zero-point correction 0.270781 Eh
Thermal correction to Energy 0.288457 Eh
Thermal correction to Enthalpy 0.289402 Eh
Thermal correction to Gibbs Free Energy 0.222794 Eh
Sum of electronic and zero-point Energies -969.735760 Eh
Sum of electronic and thermal Energies -969.718084 Eh
Sum of electronic and thermal Enthalpies -969.717139 Eh
Sum of electronic and thermal Free Energies -969.783747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7536 0.8726 0.0084 1.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0190 -100.6749 -139.9470 1.2047 -0.0303 -0.0248

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