GENERAL INFO

Title: 000261853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168877
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: -803.890201323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 0.1390 2.8765 2.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2978 -100.9653 -132.8874 5.3662 -4.5251 1.8990

JOB |

Energies

Energy Value Units
SCF Done: -803.890148431 Eh
Zero-point correction 0.288537 Eh
Thermal correction to Energy 0.305568 Eh
Thermal correction to Enthalpy 0.306512 Eh
Thermal correction to Gibbs Free Energy 0.242401 Eh
Sum of electronic and zero-point Energies -803.601611 Eh
Sum of electronic and thermal Energies -803.584580 Eh
Sum of electronic and thermal Enthalpies -803.583636 Eh
Sum of electronic and thermal Free Energies -803.647747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2850 0.1583 -2.8756 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1619 -101.8360 -132.4009 -5.7431 4.0690 4.9937

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