GENERAL INFO

Title: 000168912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102984
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: -806.285008557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4524 1.5314 -0.7725 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0178 -114.8229 -117.4481 -1.8161 -5.8070 -5.5190

JOB |

Energies

Energy Value Units
SCF Done: -806.285031981 Eh
Zero-point correction 0.334302 Eh
Thermal correction to Energy 0.352300 Eh
Thermal correction to Enthalpy 0.353244 Eh
Thermal correction to Gibbs Free Energy 0.287934 Eh
Sum of electronic and zero-point Energies -805.950730 Eh
Sum of electronic and thermal Energies -805.932732 Eh
Sum of electronic and thermal Enthalpies -805.931788 Eh
Sum of electronic and thermal Free Energies -805.997098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 1.5692 0.7733 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5853 -114.3537 -117.5028 2.4835 -6.4809 4.8034

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