GENERAL INFO

Title: 000055849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36889
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: -806.327270447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4324 0.5208 -0.1190 3.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9461 -113.4235 -114.8972 0.4602 -1.0195 -4.1915

JOB |

Energies

Energy Value Units
SCF Done: -806.327261201 Eh
Zero-point correction 0.337244 Eh
Thermal correction to Energy 0.354044 Eh
Thermal correction to Enthalpy 0.354988 Eh
Thermal correction to Gibbs Free Energy 0.292639 Eh
Sum of electronic and zero-point Energies -805.990017 Eh
Sum of electronic and thermal Energies -805.973217 Eh
Sum of electronic and thermal Enthalpies -805.972273 Eh
Sum of electronic and thermal Free Energies -806.034623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4162 -0.6209 -0.1082 3.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9656 -113.1375 -115.3091 0.4426 1.0020 4.0678

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