GENERAL INFO

Title: 000290972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3
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: -856.791067846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 0.1574 -0.0591 0.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6899 -106.3481 -127.3866 1.3754 1.1652 -8.0514

JOB |

Energies

Energy Value Units
SCF Done: -856.791055215 Eh
Zero-point correction 0.261811 Eh
Thermal correction to Energy 0.277369 Eh
Thermal correction to Enthalpy 0.278313 Eh
Thermal correction to Gibbs Free Energy 0.217724 Eh
Sum of electronic and zero-point Energies -856.529244 Eh
Sum of electronic and thermal Energies -856.513686 Eh
Sum of electronic and thermal Enthalpies -856.512742 Eh
Sum of electronic and thermal Free Energies -856.573331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.1681 0.0055 0.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5687 -103.6722 -130.1851 -0.7068 -0.0216 -0.0564

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