GENERAL INFO

Title: 000052672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -806.270402983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4205 -1.5037 -0.9649 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1213 -105.6973 -114.5786 -1.6469 0.2206 -0.7537

JOB |

Energies

Energy Value Units
SCF Done: -806.270377067 Eh
Zero-point correction 0.335644 Eh
Thermal correction to Energy 0.352764 Eh
Thermal correction to Enthalpy 0.353708 Eh
Thermal correction to Gibbs Free Energy 0.290416 Eh
Sum of electronic and zero-point Energies -805.934733 Eh
Sum of electronic and thermal Energies -805.917613 Eh
Sum of electronic and thermal Enthalpies -805.916669 Eh
Sum of electronic and thermal Free Energies -805.979961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 1.5702 -0.8894 1.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2923 -105.9353 -114.4807 1.2847 0.2400 1.2908

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