GENERAL INFO

Title: 000053321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 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: -856.834512093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5517 0.0002 -0.6392 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5885 -104.4002 -120.8955 -0.0203 3.7007 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -856.834503239 Eh
Zero-point correction 0.262272 Eh
Thermal correction to Energy 0.277046 Eh
Thermal correction to Enthalpy 0.277990 Eh
Thermal correction to Gibbs Free Energy 0.220016 Eh
Sum of electronic and zero-point Energies -856.572231 Eh
Sum of electronic and thermal Energies -856.557457 Eh
Sum of electronic and thermal Enthalpies -856.556513 Eh
Sum of electronic and thermal Free Energies -856.614487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 0.0000 0.6445 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7080 -104.4002 -120.8296 0.0274 3.6817 0.0009

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