GENERAL INFO

Title: 000279894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.301678389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4300 2.7720 -2.4066 3.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1783 -109.9226 -117.2926 5.3589 1.2113 -0.6885

JOB |

Energies

Energy Value Units
SCF Done: -806.301709353 Eh
Zero-point correction 0.334147 Eh
Thermal correction to Energy 0.351997 Eh
Thermal correction to Enthalpy 0.352941 Eh
Thermal correction to Gibbs Free Energy 0.287032 Eh
Sum of electronic and zero-point Energies -805.967562 Eh
Sum of electronic and thermal Energies -805.949713 Eh
Sum of electronic and thermal Enthalpies -805.948769 Eh
Sum of electronic and thermal Free Energies -806.014677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1488 0.3040 2.3488 3.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4618 -112.6917 -117.5919 3.2408 -0.1042 1.2770

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