GENERAL INFO

Title: 000135451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -805.099260515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9398 -0.4927 0.6601 4.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2976 -101.5829 -125.2794 -10.3222 -1.7165 1.0948

JOB |

Energies

Energy Value Units
SCF Done: -805.099245461 Eh
Zero-point correction 0.311056 Eh
Thermal correction to Energy 0.328731 Eh
Thermal correction to Enthalpy 0.329676 Eh
Thermal correction to Gibbs Free Energy 0.265922 Eh
Sum of electronic and zero-point Energies -804.788189 Eh
Sum of electronic and thermal Energies -804.770514 Eh
Sum of electronic and thermal Enthalpies -804.769570 Eh
Sum of electronic and thermal Free Energies -804.833324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9531 -0.3775 0.6573 4.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4423 -102.0996 -125.2912 -10.0805 -1.6997 0.7193

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