GENERAL INFO

Title: 000245216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148617
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: -803.936641364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.1981 0.5643 1.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1762 -103.7884 -122.5426 0.0011 0.0004 3.6878

JOB |

Energies

Energy Value Units
SCF Done: -803.936635286 Eh
Zero-point correction 0.290649 Eh
Thermal correction to Energy 0.307047 Eh
Thermal correction to Enthalpy 0.307991 Eh
Thermal correction to Gibbs Free Energy 0.244787 Eh
Sum of electronic and zero-point Energies -803.645986 Eh
Sum of electronic and thermal Energies -803.629588 Eh
Sum of electronic and thermal Enthalpies -803.628644 Eh
Sum of electronic and thermal Free Energies -803.691849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.2120 0.5334 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1768 -103.5881 -122.7154 0.0005 -0.0002 3.2118

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