GENERAL INFO

Title: 000009180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -708.230117270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8523 -2.1818 -0.0001 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2345 -92.8608 -111.2512 4.5313 0.0008 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -708.230119388 Eh
Zero-point correction 0.225268 Eh
Thermal correction to Energy 0.237438 Eh
Thermal correction to Enthalpy 0.238383 Eh
Thermal correction to Gibbs Free Energy 0.186891 Eh
Sum of electronic and zero-point Energies -708.004851 Eh
Sum of electronic and thermal Energies -707.992681 Eh
Sum of electronic and thermal Enthalpies -707.991737 Eh
Sum of electronic and thermal Free Energies -708.043228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 -2.1834 0.0001 2.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2169 -92.9498 -111.2513 -4.5266 0.0006 -0.0010

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