GENERAL INFO

Title: 000265286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.717391979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9507 -1.0101 -0.0262 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8144 -87.9678 -117.3085 -6.1459 0.0295 0.1024

JOB |

Energies

Energy Value Units
SCF Done: -764.717392124 Eh
Zero-point correction 0.262589 Eh
Thermal correction to Energy 0.276995 Eh
Thermal correction to Enthalpy 0.277939 Eh
Thermal correction to Gibbs Free Energy 0.221677 Eh
Sum of electronic and zero-point Energies -764.454803 Eh
Sum of electronic and thermal Energies -764.440397 Eh
Sum of electronic and thermal Enthalpies -764.439453 Eh
Sum of electronic and thermal Free Energies -764.495715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9476 1.0222 0.0015 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8366 -87.9346 -117.3086 -6.0328 -0.0067 0.0093

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