GENERAL INFO

Title: 000143644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -709.424411361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 0.0009 -0.0380 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2768 -92.6432 -113.1468 0.0046 -0.0300 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -709.424411340 Eh
Zero-point correction 0.247975 Eh
Thermal correction to Energy 0.261465 Eh
Thermal correction to Enthalpy 0.262409 Eh
Thermal correction to Gibbs Free Energy 0.207781 Eh
Sum of electronic and zero-point Energies -709.176436 Eh
Sum of electronic and thermal Energies -709.162947 Eh
Sum of electronic and thermal Enthalpies -709.162002 Eh
Sum of electronic and thermal Free Energies -709.216630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6183 0.0000 0.0419 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8013 -92.6432 -113.1465 0.0002 -0.0759 0.0000

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