GENERAL INFO

Title: 000138664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2
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: -805.055624853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9083 1.4543 3.2549 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8497 -110.3556 -130.4451 -5.0573 -3.4128 -11.6168

JOB |

Energies

Energy Value Units
SCF Done: -805.055630530 Eh
Zero-point correction 0.308748 Eh
Thermal correction to Energy 0.327556 Eh
Thermal correction to Enthalpy 0.328500 Eh
Thermal correction to Gibbs Free Energy 0.259005 Eh
Sum of electronic and zero-point Energies -804.746882 Eh
Sum of electronic and thermal Energies -804.728075 Eh
Sum of electronic and thermal Enthalpies -804.727131 Eh
Sum of electronic and thermal Free Energies -804.796626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 0.0688 -3.5542 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4273 -105.1187 -135.8212 2.8232 6.1440 0.3653

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