GENERAL INFO

Title: 000009109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -784.363043307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6727 0.5470 0.0001 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5972 -94.0344 -122.0958 -4.3317 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -784.363057826 Eh
Zero-point correction 0.238580 Eh
Thermal correction to Energy 0.251410 Eh
Thermal correction to Enthalpy 0.252354 Eh
Thermal correction to Gibbs Free Energy 0.199731 Eh
Sum of electronic and zero-point Energies -784.124477 Eh
Sum of electronic and thermal Energies -784.111648 Eh
Sum of electronic and thermal Enthalpies -784.110703 Eh
Sum of electronic and thermal Free Energies -784.163327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6698 0.5660 0.0001 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6796 -94.0771 -122.0960 -4.4554 0.0001 0.0004

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