GENERAL INFO

Title: 000296126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2
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: -763.526462029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2832 -4.5173 -0.0025 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7660 -92.1768 -118.4680 1.4777 -0.0079 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -763.526464502 Eh
Zero-point correction 0.242123 Eh
Thermal correction to Energy 0.255988 Eh
Thermal correction to Enthalpy 0.256932 Eh
Thermal correction to Gibbs Free Energy 0.201800 Eh
Sum of electronic and zero-point Energies -763.284341 Eh
Sum of electronic and thermal Energies -763.270477 Eh
Sum of electronic and thermal Enthalpies -763.269532 Eh
Sum of electronic and thermal Free Energies -763.324665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3338 4.4801 0.0025 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9919 -92.5833 -118.4680 -1.7975 0.0079 0.0096

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