GENERAL INFO

Title: 000294542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.890490487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 -3.6681 -0.6354 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2641 -104.7073 -112.1992 -6.0352 -0.5072 5.6786

JOB |

Energies

Energy Value Units
SCF Done: -765.890435855 Eh
Zero-point correction 0.284357 Eh
Thermal correction to Energy 0.300576 Eh
Thermal correction to Enthalpy 0.301520 Eh
Thermal correction to Gibbs Free Energy 0.238731 Eh
Sum of electronic and zero-point Energies -765.606078 Eh
Sum of electronic and thermal Energies -765.589860 Eh
Sum of electronic and thermal Enthalpies -765.588915 Eh
Sum of electronic and thermal Free Energies -765.651705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3036 1.9704 -0.1858 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8241 -104.2999 -114.3231 -4.0213 2.1082 2.8948

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