GENERAL INFO

Title: 000100629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 3
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: -1138.64035644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 -0.3948 -0.0129 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2284 -147.7246 -144.9547 -5.5387 -2.0258 5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1138.64039485 Eh
Zero-point correction 0.310295 Eh
Thermal correction to Energy 0.332141 Eh
Thermal correction to Enthalpy 0.333085 Eh
Thermal correction to Gibbs Free Energy 0.259914 Eh
Sum of electronic and zero-point Energies -1138.330100 Eh
Sum of electronic and thermal Energies -1138.308254 Eh
Sum of electronic and thermal Enthalpies -1138.307310 Eh
Sum of electronic and thermal Free Energies -1138.380481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0993 -0.4204 -0.1044 2.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3525 -146.4181 -146.0340 6.9037 1.3485 -5.7260

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