GENERAL INFO

Title: 000193409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 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: -533.964115867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 2.6567 1.3512 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8584 -69.9044 -82.7860 -7.5346 -4.3557 -1.0863

JOB |

Energies

Energy Value Units
SCF Done: -533.964114187 Eh
Zero-point correction 0.183034 Eh
Thermal correction to Energy 0.193443 Eh
Thermal correction to Enthalpy 0.194387 Eh
Thermal correction to Gibbs Free Energy 0.147001 Eh
Sum of electronic and zero-point Energies -533.781080 Eh
Sum of electronic and thermal Energies -533.770671 Eh
Sum of electronic and thermal Enthalpies -533.769727 Eh
Sum of electronic and thermal Free Energies -533.817114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1657 2.6596 1.3560 3.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1986 -70.0069 -82.6046 -7.2307 -4.5688 -0.9984

Report data Creative Commons License
This HTML file Creative Commons License