GENERAL INFO

Title: 000244043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.924147186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4321 -0.0004 -0.0009 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5137 -109.3944 -116.4285 -0.0014 -0.0209 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -803.924147219 Eh
Zero-point correction 0.289030 Eh
Thermal correction to Energy 0.305853 Eh
Thermal correction to Enthalpy 0.306797 Eh
Thermal correction to Gibbs Free Energy 0.243896 Eh
Sum of electronic and zero-point Energies -803.635118 Eh
Sum of electronic and thermal Energies -803.618294 Eh
Sum of electronic and thermal Enthalpies -803.617350 Eh
Sum of electronic and thermal Free Energies -803.680251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4321 0.0002 0.0010 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4701 -109.3943 -116.4285 0.0016 0.0216 0.0042

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