GENERAL INFO

Title: 000067461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41266
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: -784.337805202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6854 -0.9496 0.0000 1.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1576 -93.1088 -122.2762 -8.2890 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -784.337818523 Eh
Zero-point correction 0.237351 Eh
Thermal correction to Energy 0.250491 Eh
Thermal correction to Enthalpy 0.251435 Eh
Thermal correction to Gibbs Free Energy 0.197953 Eh
Sum of electronic and zero-point Energies -784.100467 Eh
Sum of electronic and thermal Energies -784.087328 Eh
Sum of electronic and thermal Enthalpies -784.086383 Eh
Sum of electronic and thermal Free Energies -784.139865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6921 -0.9376 0.0000 1.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2824 -93.0288 -122.2765 -8.2315 0.0000 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License