GENERAL INFO

Title: 000186057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 N 1
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: -860.468280772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0149 4.3697 0.0051 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9462 -123.1348 -133.1961 -15.1759 -0.0176 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -860.468291380 Eh
Zero-point correction 0.249265 Eh
Thermal correction to Energy 0.264075 Eh
Thermal correction to Enthalpy 0.265019 Eh
Thermal correction to Gibbs Free Energy 0.207804 Eh
Sum of electronic and zero-point Energies -860.219026 Eh
Sum of electronic and thermal Energies -860.204217 Eh
Sum of electronic and thermal Enthalpies -860.203273 Eh
Sum of electronic and thermal Free Energies -860.260487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9584 -4.4083 -0.0051 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5716 -123.6560 -133.1960 15.0169 0.0173 -0.0278

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