GENERAL INFO

Title: 000147516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -666.489953328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 0.4122 0.0648 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1305 -90.7233 -91.5080 -6.8564 -0.3278 0.0853

JOB |

Energies

Energy Value Units
SCF Done: -666.489945202 Eh
Zero-point correction 0.229837 Eh
Thermal correction to Energy 0.243335 Eh
Thermal correction to Enthalpy 0.244279 Eh
Thermal correction to Gibbs Free Energy 0.187812 Eh
Sum of electronic and zero-point Energies -666.260109 Eh
Sum of electronic and thermal Energies -666.246610 Eh
Sum of electronic and thermal Enthalpies -666.245666 Eh
Sum of electronic and thermal Free Energies -666.302133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7639 -0.3925 0.0611 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2282 -90.8790 -91.5094 -6.6708 0.2528 -0.0791

Report data Creative Commons License
This HTML file Creative Commons License