GENERAL INFO

Title: 000274305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169998
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: -765.800749041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2166 0.6933 -0.5171 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5584 -97.9812 -111.2858 -0.6939 -1.3417 -4.0935

JOB |

Energies

Energy Value Units
SCF Done: -765.800727724 Eh
Zero-point correction 0.281184 Eh
Thermal correction to Energy 0.297548 Eh
Thermal correction to Enthalpy 0.298492 Eh
Thermal correction to Gibbs Free Energy 0.237174 Eh
Sum of electronic and zero-point Energies -765.519544 Eh
Sum of electronic and thermal Energies -765.503180 Eh
Sum of electronic and thermal Enthalpies -765.502235 Eh
Sum of electronic and thermal Free Energies -765.563554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1104 -1.0806 -0.5020 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7807 -97.8569 -111.6060 0.7406 1.7824 3.3224

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