GENERAL INFO

Title: 000246023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.088573745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 1.0639 0.0080 1.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7774 -112.7798 -115.8904 0.1614 -0.3712 0.0610

JOB |

Energies

Energy Value Units
SCF Done: -805.088532406 Eh
Zero-point correction 0.309804 Eh
Thermal correction to Energy 0.327791 Eh
Thermal correction to Enthalpy 0.328735 Eh
Thermal correction to Gibbs Free Energy 0.262924 Eh
Sum of electronic and zero-point Energies -804.778728 Eh
Sum of electronic and thermal Energies -804.760742 Eh
Sum of electronic and thermal Enthalpies -804.759798 Eh
Sum of electronic and thermal Free Energies -804.825609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -1.0654 0.0065 1.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9126 -112.7468 -115.7420 0.0190 0.9359 -0.0882

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