GENERAL INFO

Title: 000290167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182797
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: -856.794548244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5783 0.2460 -0.4428 10.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1531 -115.0205 -126.6071 -10.1963 -1.0437 -1.4319

JOB |

Energies

Energy Value Units
SCF Done: -856.794493703 Eh
Zero-point correction 0.259119 Eh
Thermal correction to Energy 0.276965 Eh
Thermal correction to Enthalpy 0.277909 Eh
Thermal correction to Gibbs Free Energy 0.212037 Eh
Sum of electronic and zero-point Energies -856.535375 Eh
Sum of electronic and thermal Energies -856.517529 Eh
Sum of electronic and thermal Enthalpies -856.516585 Eh
Sum of electronic and thermal Free Energies -856.582457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5423 1.0054 -0.0830 10.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5685 -114.0546 -126.6104 5.3809 0.1754 -0.8156

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