GENERAL INFO

Title: 000135371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2
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: -764.699396290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5845 -3.5888 -0.2429 4.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3556 -92.3979 -117.3746 -2.4118 0.1670 -0.4025

JOB |

Energies

Energy Value Units
SCF Done: -764.699402488 Eh
Zero-point correction 0.264192 Eh
Thermal correction to Energy 0.278361 Eh
Thermal correction to Enthalpy 0.279305 Eh
Thermal correction to Gibbs Free Energy 0.222282 Eh
Sum of electronic and zero-point Energies -764.435211 Eh
Sum of electronic and thermal Energies -764.421042 Eh
Sum of electronic and thermal Enthalpies -764.420098 Eh
Sum of electronic and thermal Free Energies -764.477121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6283 3.5534 -0.2902 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3872 -92.7746 -117.3825 -2.2701 -0.3183 -0.0079

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