GENERAL INFO

Title: 000021237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 O 2
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: -986.353459230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0169 0.0002 0.0001 6.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0482 -111.4204 -141.6521 -0.0007 0.0002 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -986.353459549 Eh
Zero-point correction 0.276451 Eh
Thermal correction to Energy 0.293464 Eh
Thermal correction to Enthalpy 0.294408 Eh
Thermal correction to Gibbs Free Energy 0.231714 Eh
Sum of electronic and zero-point Energies -986.077009 Eh
Sum of electronic and thermal Energies -986.059996 Eh
Sum of electronic and thermal Enthalpies -986.059051 Eh
Sum of electronic and thermal Free Energies -986.121746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0169 0.0000 0.0000 6.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5090 -111.4237 -141.6487 0.0001 0.0000 -0.3261

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